2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C25H22N4OS — CID 3964217

IUPAC2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H22N4OS/c1-16-22(24(30)27-18-8-4-3-5-9-18)23(17-12-14-19(31-2)15-13-17)29-21-11-7-6-10-20(21)28-25(29)26-16/h3-15,23H,1-2H3,(H,26,28)(H,27,30)
InChIKeyRMNYILGLPJMBOM-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.69
Rot. Bonds4

About 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 3964217) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID3964217
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H22N4OS/c1-16-22(24(30)27-18-8-4-3-5-9-18)23(17-12-14-19(31-2)15-13-17)29-21-11-7-6-10-20(21)28-25(29)26-16/h3-15,23H,1-2H3,(H,26,28)(H,27,30)
InChIKeyRMNYILGLPJMBOM-UHFFFAOYSA-N
XLogP5.69
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 3964217) is 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CSc1ccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is RMNYILGLPJMBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-16-22(24(30)27-18-8-4-3-5-9-18)23(17-12-14-19(31-2)15-13-17)29-21-11-7-6-10-20(21)28-25(29)26-16/h3-15,23H,1-2H3,(H,26,28)(H,27,30).
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 3964217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).