(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

C24H20ClN3 — CID 136667921

IUPAC(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCCc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H20ClN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-15,23H,2H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyADXACJVKMYVFKP-QHCPKHFHSA-N
MW385.90 g/mol
LogP6.31
Rot. Bonds3

About (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole

(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (PubChem CID 136667921) has the molecular formula C24H20ClN3 and a molecular weight of 385.90 g/mol. Its IUPAC name is (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
PubChem CID136667921
Molecular FormulaC24H20ClN3
Molecular Weight385.90 g/mol
Exact Mass385.13
IUPAC Name(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
SMILESCCc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H20ClN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-15,23H,2H2,1H3,(H,26,27)/t23-/m0/s1
InChIKeyADXACJVKMYVFKP-QHCPKHFHSA-N
XLogP6.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(4-ethylphenyl)-4-(2-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667879
(4R)-4-(4-chlorophenyl)-2-[4-(difluoromethoxy)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668065
(4S)-4-(4-bromophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682715
4-(2,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 3357002
(4R)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 135682744
(4S)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856790
(4R)-4-(4-bromophenyl)-2-(3,4-dimethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136856789
4-(2-chloro-6-fluorophenyl)-2-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4165235
(4S)-4-(2-chloro-6-fluorophenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136668102
2-(4-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 4976973
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
(4S)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 1327806

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The IUPAC name of (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole (CID 136667921) is (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole.
What is the SMILES notation for (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The canonical SMILES for (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is CCc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
The InChIKey is ADXACJVKMYVFKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20ClN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-15,23H,2H2,1H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole?
(4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole has a molecular weight of 385.90 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-chlorophenyl)-4-(4-ethylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 136667921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).