1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

C21H17BrN4 — CID 3298534

IUPAC1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(Nc2ccc(Br)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H17BrN4/c1-2-5-14-12-20(24-16-10-8-15(22)9-11-16)26-19-7-4-3-6-18(19)25-21(26)17(14)13-23/h3-4,6-12,24H,2,5H2,1H3
InChIKeyPNZKWDKGLRDBNC-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.82
Rot. Bonds4

About 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3298534) has the molecular formula C21H17BrN4 and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3298534
Molecular FormulaC21H17BrN4
Molecular Weight405.30 g/mol
Exact Mass404.06
IUPAC Name1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(Nc2ccc(Br)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H17BrN4/c1-2-5-14-12-20(24-16-10-8-15(22)9-11-16)26-19-7-4-3-6-18(19)25-21(26)17(14)13-23/h3-4,6-12,24H,2,5H2,1H3
InChIKeyPNZKWDKGLRDBNC-UHFFFAOYSA-N
XLogP5.82
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3738495
1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259176
1-(cyclohexylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855046
1-[3-(diethylamino)propylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3780174
1-[[(2R)-oxolan-2-yl]methylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 830181
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988431
1-(3-morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
1-(4-methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 155516366
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3905610
4-[(4-cyano-3-propan-2-ylpyrido[1,2-a]benzimidazol-1-yl)amino]benzamide
CID 19259232
1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 155533975

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3298534) is 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(Nc2ccc(Br)cc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is PNZKWDKGLRDBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4/c1-2-5-14-12-20(24-16-10-8-15(22)9-11-16)26-19-7-4-3-6-18(19)25-21(26)17(14)13-23/h3-4,6-12,24H,2,5H2,1H3.
What are the key properties of 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 405.30 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3298534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).