6-[(E)-2-(4-nitrophenyl)ethenyl]-5-(4-phenylbutyl)pyrimidine-2,4-diamine

Formula:C22H23N5O2 Mutagenic:none Tumorigenic:none Reproductive Effective:low 6-[(E)-2-(4-nitrophenyl)ethenyl]-5-(4-phenylbutyl)pyrimidine-2,4-diamine is a drug-like molecule.

MolName	6-[(E)-2-(4-nitrophenyl)ethenyl]-5-(4-phenylbutyl)pyrimidine-2,4-diamine
MolecularFormula	C22H23N5O2
Smiles	Nc1c(CCCCc2ccccc2)c(/C=C/c(cc2)ccc2[N+]([O-])=O)nc(N)n1
InChI	InChI=1S/C22H23N5O2/c23-21-19(9-5-4-8-16-6-2-1-3-7-16)20(25-22(24)26-21)15-12-17-10-13-18(14-11-17)27(28)29/h1-3,6-7,10-15H,4-5,8-9H2,(H4,23,24,25,26)
InChIK	FHQIBAKBLAPNEL-UHFFFAOYSA-N
TotalMolweight	389.458
Molweight	389.458
MonoisotopicMass	389.185175
CLogP	3.5715
CLogS	-6.358
H Acceptors	7
H Donors	2
TotalSurfaceArea	312.55
Relative PSA	0.26524
PolarSurfaceArea	123.64
Druglikeness	-11.932
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.62069
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	5
Symmetricatoms	4
Aromatic Nitrogens	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon

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