(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C22H24N4O — CID 1257350

IUPAC(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H24N4O/c1-13(2)15-9-11-16(12-10-15)20-19(21(27)23-4)14(3)24-22-25-17-7-5-6-8-18(17)26(20)22/h5-13,20H,1-4H3,(H,23,27)(H,24,25)/t20-/m0/s1
InChIKeyVAVDUXIQBFEGGI-FQEVSTJZSA-N
MW360.46 g/mol
LogP4.19
Rot. Bonds3

About (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 1257350) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID1257350
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H24N4O/c1-13(2)15-9-11-16(12-10-15)20-19(21(27)23-4)14(3)24-22-25-17-7-5-6-8-18(17)26(20)22/h5-13,20H,1-4H3,(H,23,27)(H,24,25)/t20-/m0/s1
InChIKeyVAVDUXIQBFEGGI-FQEVSTJZSA-N
XLogP4.19
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
(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 (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
propan-2-yl (4S)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336834
propan-2-yl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336835
(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
CID 18884632
(4S)-N,2-dimethyl-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714092

Frequently Asked Questions

What is the IUPAC name of (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 1257350) is (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CNC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is VAVDUXIQBFEGGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O/c1-13(2)15-9-11-16(12-10-15)20-19(21(27)23-4)14(3)24-22-25-17-7-5-6-8-18(17)26(20)22/h5-13,20H,1-4H3,(H,23,27)(H,24,25)/t20-/m0/s1.
What are the key properties of (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,2-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 1257350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).