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

C25H21ClN4O2 — CID 15988560

IUPACN-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H21ClN4O2/c1-15-22(24(31)28-18-12-10-17(26)11-13-18)23(16-6-5-7-19(14-16)32-2)30-21-9-4-3-8-20(21)29-25(30)27-15/h3-14,23H,1-2H3,(H,27,29)(H,28,31)
InChIKeyCNJFXVRRFAVQSB-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.63
Rot. Bonds4

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

N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 15988560) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID15988560
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC NameN-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H21ClN4O2/c1-15-22(24(31)28-18-12-10-17(26)11-13-18)23(16-6-5-7-19(14-16)32-2)30-21-9-4-3-8-20(21)29-25(30)27-15/h3-14,23H,1-2H3,(H,27,29)(H,28,31)
InChIKeyCNJFXVRRFAVQSB-UHFFFAOYSA-N
XLogP5.63
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 15988560) is N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is COc1cccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc4ccccc4n32)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CNJFXVRRFAVQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-15-22(24(31)28-18-12-10-17(26)11-13-18)23(16-6-5-7-19(14-16)32-2)30-21-9-4-3-8-20(21)29-25(30)27-15/h3-14,23H,1-2H3,(H,27,29)(H,28,31).
What are the key properties of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 15988560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).