(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

C24H22ClN3O2 — CID 136671401

About (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole

(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (PubChem CID 136671401) has the molecular formula C24H22ClN3O2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
• PubChem CID: 136671401
• Molecular Formula: C24H22ClN3O2
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.14
• IUPAC Name: (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
• SMILES: COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1OC
• InChI: InChI=1S/C24H22ClN3O2/c1-29-22-12-9-16(13-23(22)30-2)21-14-19(15-7-10-17(25)11-8-15)27-24-26-18-5-3-4-6-20(18)28(21)24/h3-13,19,21H,14H2,1-2H3,(H,26,27)/t19-,21-/m0/s1
• InChIKey: NIKPVISZBATZRG-FPOVZHCZSA-N
• XLogP: 5.85
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

The IUPAC name of (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole (CID 136671401) is (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole.

What is the SMILES notation for (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

The canonical SMILES for (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1OC.

What is the InChIKey of (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

The InChIKey is NIKPVISZBATZRG-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H22ClN3O2/c1-29-22-12-9-16(13-23(22)30-2)21-14-19(15-7-10-17(25)11-8-15)27-24-26-18-5-3-4-6-20(18)28(21)24/h3-13,19,21H,14H2,1-2H3,(H,26,27)/t19-,21-/m0/s1.

What are the key properties of (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole?

(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole has a molecular weight of 419.91 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136671401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).