2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C28H28N4O3 — CID 2973511

IUPAC2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(OC)c(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C28H28N4O3/c1-16-10-12-21(17(2)14-16)29-27(33)25-18(3)32-23-9-7-6-8-22(23)30-28(32)31-26(25)20-15-19(34-4)11-13-24(20)35-5/h6-15,26H,1-5H3,(H,29,33)(H,30,31)
InChIKeyOPVSAEQTOOVKEQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.71
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 2973511) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID2973511
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(OC)c(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C28H28N4O3/c1-16-10-12-21(17(2)14-16)29-27(33)25-18(3)32-23-9-7-6-8-22(23)30-28(32)31-26(25)20-15-19(34-4)11-13-24(20)35-5/h6-15,26H,1-5H3,(H,29,33)(H,30,31)
InChIKeyOPVSAEQTOOVKEQ-UHFFFAOYSA-N
XLogP5.71
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 2973511) is 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is COc1ccc(OC)c(C2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is OPVSAEQTOOVKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-16-10-12-21(17(2)14-16)29-27(33)25-18(3)32-23-9-7-6-8-22(23)30-28(32)31-26(25)20-15-19(34-4)11-13-24(20)35-5/h6-15,26H,1-5H3,(H,29,33)(H,30,31).
What are the key properties of 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 2973511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).