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

C26H21F3N4O — CID 4689065

IUPAC2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccc(C)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H21F3N4O/c1-15-7-9-17(10-8-15)23-22(24(34)31-19-13-11-18(12-14-19)26(27,28)29)16(2)30-25-32-20-5-3-4-6-21(20)33(23)25/h3-14,23H,1-2H3,(H,30,32)(H,31,34)
InChIKeyCRIJSVUCFYQUQB-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.29
Rot. Bonds3

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

2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 4689065) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID4689065
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccc(C)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C26H21F3N4O/c1-15-7-9-17(10-8-15)23-22(24(34)31-19-13-11-18(12-14-19)26(27,28)29)16(2)30-25-32-20-5-3-4-6-21(20)33(23)25/h3-14,23H,1-2H3,(H,30,32)(H,31,34)
InChIKeyCRIJSVUCFYQUQB-UHFFFAOYSA-N
XLogP6.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4S)-4-(4-ethoxyphenyl)-2-methyl-N-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698663
(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
(4S)-4-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 40857550
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002168
(4R)-N-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92698710
(4S)-4-(3-chlorophenyl)-N-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707167
(4S)-4-(4-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 4689065) is 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccc(C)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CRIJSVUCFYQUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-15-7-9-17(10-8-15)23-22(24(34)31-19-13-11-18(12-14-19)26(27,28)29)16(2)30-25-32-20-5-3-4-6-21(20)33(23)25/h3-14,23H,1-2H3,(H,30,32)(H,31,34).
What are the key properties of 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 6.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 4689065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).