ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C23H25N3O2 — CID 7339110

IUPACethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(C)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H25N3O2/c1-4-9-18-20(22(27)28-5-2)21(16-11-8-10-15(3)14-16)26-19-13-7-6-12-17(19)24-23(26)25-18/h6-8,10-14,21H,4-5,9H2,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyGCLKNNCNPBYKJX-NRFANRHFSA-N
MW375.47 g/mol
LogP4.98
Rot. Bonds5

About ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7339110) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7339110
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Nameethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(C)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H25N3O2/c1-4-9-18-20(22(27)28-5-2)21(16-11-8-10-15(3)14-16)26-19-13-7-6-12-17(19)24-23(26)25-18/h6-8,10-14,21H,4-5,9H2,1-3H3,(H,24,25)/t21-/m0/s1
InChIKeyGCLKNNCNPBYKJX-NRFANRHFSA-N
XLogP4.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339112
ethyl (4S)-4-(3-butoxyphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695368
ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339099
ethyl (4R)-2-propyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339097
ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197993
ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197990
ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17355122
ethyl 7-(3-methylphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160686
ethyl (4R)-4-(3-chlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888584
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7307568
ethyl (4S)-4-(3,4-diethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92693912
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7339110) is ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(C)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is GCLKNNCNPBYKJX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-4-9-18-20(22(27)28-5-2)21(16-11-8-10-15(3)14-16)26-19-13-7-6-12-17(19)24-23(26)25-18/h6-8,10-14,21H,4-5,9H2,1-3H3,(H,24,25)/t21-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7339110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).