ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C21H22N4O2 — CID 7339099

IUPACethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccncc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H22N4O2/c1-3-7-16-18(20(26)27-4-2)19(14-10-12-22-13-11-14)25-17-9-6-5-8-15(17)23-21(25)24-16/h5-6,8-13,19H,3-4,7H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyQQTYAQWTLJYZLO-LJQANCHMSA-N
MW362.43 g/mol
LogP4.06
Rot. Bonds5

About ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7339099) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7339099
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccncc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H22N4O2/c1-3-7-16-18(20(26)27-4-2)19(14-10-12-22-13-11-14)25-17-9-6-5-8-15(17)23-21(25)24-16/h5-6,8-13,19H,3-4,7H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyQQTYAQWTLJYZLO-LJQANCHMSA-N
XLogP4.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-2-propyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339097
ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339110
ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339112
ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197990
ethyl (4S)-4-(3-butoxyphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 92695368
ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17355122
ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197993
methyl 2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4899870
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888660

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7339099) is ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccncc2)n2c(nc3ccccc32)N1.
What is the InChIKey of ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is QQTYAQWTLJYZLO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-7-16-18(20(26)27-4-2)19(14-10-12-22-13-11-14)25-17-9-6-5-8-15(17)23-21(25)24-16/h5-6,8-13,19H,3-4,7H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-propyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7339099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).