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

C22H22FN3O2 — CID 7339112

IUPACethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H22FN3O2/c1-3-8-17-19(21(27)28-4-2)20(14-9-7-10-15(23)13-14)26-18-12-6-5-11-16(18)24-22(26)25-17/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyVKWPPMQYRPZJIG-FQEVSTJZSA-N
MW379.44 g/mol
LogP4.81
Rot. Bonds5

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

ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7339112) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7339112
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nameethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H22FN3O2/c1-3-8-17-19(21(27)28-4-2)20(14-9-7-10-15(23)13-14)26-18-12-6-5-11-16(18)24-22(26)25-17/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyVKWPPMQYRPZJIG-FQEVSTJZSA-N
XLogP4.81
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-4-(3-methylphenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339110
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 (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126
ethyl 4-(1H-indol-3-yl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17355122
ethyl (3S,4S)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895861
2-methoxyethyl (4R)-4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342943
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4R)-4-(3-chlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888584

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7339112) is ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(F)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is VKWPPMQYRPZJIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-3-8-17-19(21(27)28-4-2)20(14-9-7-10-15(23)13-14)26-18-12-6-5-11-16(18)24-22(26)25-17/h5-7,9-13,20H,3-4,8H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4S)-4-(3-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.81, 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-fluorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7339112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).