3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

C30H31ClN6O2 — CID 140762560

About 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide

3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (PubChem CID 140762560) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• PubChem CID: 140762560
• Molecular Formula: C30H31ClN6O2
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide
• SMILES: Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccc5[nH]c(=O)[nH]c5c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
• InChI: InChI=1S/C30H31ClN6O2/c1-17-9-20(31)13-22(10-17)37-16-33-26-11-18(2)23(19-6-7-25-27(12-19)35-30(39)34-25)14-24(26)28(37)29(38)36(3)15-21-5-4-8-32-21/h6-7,9-14,16,21,28,32H,4-5,8,15H2,1-3H3,(H2,34,35,39)/t21-,28?/m0/s1
• InChIKey: RUANHWLUIKNNTR-QDLLFRBVSA-N
• XLogP: 5.22
• TPSA: 96.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The IUPAC name of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide (CID 140762560) is 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide.

What is the SMILES notation for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The canonical SMILES for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4ccc5[nH]c(=O)[nH]c5c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1.

What is the InChIKey of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

The InChIKey is RUANHWLUIKNNTR-QDLLFRBVSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-17-9-20(31)13-22(10-17)37-16-33-26-11-18(2)23(19-6-7-25-27(12-19)35-30(39)34-25)14-24(26)28(37)29(38)36(3)15-21-5-4-8-32-21/h6-7,9-14,16,21,28,32H,4-5,8,15H2,1-3H3,(H2,34,35,39)/t21-,28?/m0/s1.

What are the key properties of 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide?

3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide has a molecular weight of 543.07 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-methylphenyl)-N,7-dimethyl-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-4H-quinazoline-4-carboxamide is sourced from PubChem (CID 140762560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).