1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

C25H17ClN4 — CID 23941057

IUPAC1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(Nc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)cc1Cl
InChIInChI=1S/C25H17ClN4/c1-16-11-12-18(13-21(16)26)28-24-14-19(17-7-3-2-4-8-17)20(15-27)25-29-22-9-5-6-10-23(22)30(24)25/h2-14,28H,1H3
InChIKeyYLIDVONBUWMLPI-UHFFFAOYSA-N
MW408.89 g/mol
LogP6.73
Rot. Bonds3

About 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 23941057) has the molecular formula C25H17ClN4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID23941057
Molecular FormulaC25H17ClN4
Molecular Weight408.89 g/mol
Exact Mass408.11
IUPAC Name1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc(Nc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)cc1Cl
InChIInChI=1S/C25H17ClN4/c1-16-11-12-18(13-21(16)26)28-24-14-19(17-7-3-2-4-8-17)20(15-27)25-29-22-9-5-6-10-23(22)30(24)25/h2-14,28H,1H3
InChIKeyYLIDVONBUWMLPI-UHFFFAOYSA-N
XLogP6.73
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 23941057) is 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc(Nc2cc(-c3ccccc3)c(C#N)c3nc4ccccc4n23)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YLIDVONBUWMLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4/c1-16-11-12-18(13-21(16)26)28-24-14-19(17-7-3-2-4-8-17)20(15-27)25-29-22-9-5-6-10-23(22)30(24)25/h2-14,28H,1H3.
What are the key properties of 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 408.89 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylanilino)-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 23941057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).