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

C22H23ClN4O — CID 51404516

IUPAC(4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O/c1-4-26(5-2)21(28)19-14(3)24-22-25-17-12-8-9-13-18(17)27(22)20(19)15-10-6-7-11-16(15)23/h6-13,20H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1
InChIKeyYJFHVFKFUUPFDZ-HXUWFJFHSA-N
MW394.91 g/mol
LogP4.85
Rot. Bonds4

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

(4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 51404516) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID51404516
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name(4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C22H23ClN4O/c1-4-26(5-2)21(28)19-14(3)24-22-25-17-12-8-9-13-18(17)27(22)20(19)15-10-6-7-11-16(15)23/h6-13,20H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1
InChIKeyYJFHVFKFUUPFDZ-HXUWFJFHSA-N
XLogP4.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307565
ethyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4860234
heptyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425851
4-(2-chlorophenyl)-N-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15991993
(4R)-4-(2-chlorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 41002189
cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 51406861
ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197990
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
1-[4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16585365
1-[(4R)-2-methyl-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92695415
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 51404516) is (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is YJFHVFKFUUPFDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-4-26(5-2)21(28)19-14(3)24-22-25-17-12-8-9-13-18(17)27(22)20(19)15-10-6-7-11-16(15)23/h6-13,20H,4-5H2,1-3H3,(H,24,25)/t20-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 51404516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).