(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

C19H12ClN5 — CID 911388

IUPAC(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccc(Cl)cc1)Nc1ccccc12
InChIInChI=1S/C19H12ClN5/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)25-16-4-2-1-3-15(16)24-19(25)14(17)10-22/h1-8,17,24H,23H2/t17-/m0/s1
InChIKeyRCTUWGWKFCVBCV-KRWDZBQOSA-N
MW345.79 g/mol
LogP3.80
Rot. Bonds1

About (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile

(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (PubChem CID 911388) has the molecular formula C19H12ClN5 and a molecular weight of 345.79 g/mol. Its IUPAC name is (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.

Molecular Properties

Compound Name(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
PubChem CID911388
Molecular FormulaC19H12ClN5
Molecular Weight345.79 g/mol
Exact Mass345.08
IUPAC Name(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
SMILESN#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccc(Cl)cc1)Nc1ccccc12
InChIInChI=1S/C19H12ClN5/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)25-16-4-2-1-3-15(16)24-19(25)14(17)10-22/h1-8,17,24H,23H2/t17-/m0/s1
InChIKeyRCTUWGWKFCVBCV-KRWDZBQOSA-N
XLogP3.80
TPSA88.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-amino-3-thiophen-3-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 911745
(3R)-1-amino-3-(2-methylphenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 909835
(3R)-1-amino-3-thiophen-2-yl-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 911778
2,6-diamino-4-(4-chlorophenyl)-1-propyl-4H-pyridine-3,5-dicarbonitrile
CID 122217475
2-amino-7-chloro-4-(4-chlorophenyl)-5-oxo-1-phenyl-4H-thiochromeno[2,3-b]pyridine-3-carbonitrile
CID 101490775
(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
CID 867906
dimethyl 6-amino-5-cyano-1-(3-methyl-2-oxo-1,4-dihydroquinazolin-5-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644954
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135646331
4-amino-2-(4-chlorophenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135522101
(3R)-3-(4-chlorophenyl)-2-(3,5-dichlorophenyl)-3,5-dihydro-1H-pyrimido[1,6-a]benzimidazol-4-ol
CID 90683261

Frequently Asked Questions

What is the IUPAC name of (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The IUPAC name of (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile (CID 911388) is (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile.
What is the SMILES notation for (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The canonical SMILES for (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is N#CC1=C(N)N2C(=C(C#N)[C@H]1c1ccc(Cl)cc1)Nc1ccccc12.
What is the InChIKey of (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
The InChIKey is RCTUWGWKFCVBCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H12ClN5/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)25-16-4-2-1-3-15(16)24-19(25)14(17)10-22/h1-8,17,24H,23H2/t17-/m0/s1.
What are the key properties of (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile?
(3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile has a molecular weight of 345.79 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-amino-3-(4-chlorophenyl)-3,5-dihydropyrido[1,2-a]benzimidazole-2,4-dicarbonitrile is sourced from PubChem (CID 911388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).