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

C22H22ClN3O2 — CID 17197990

IUPACethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2Cl)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H22ClN3O2/c1-3-9-17-19(21(27)28-4-2)20(14-10-5-6-11-15(14)23)26-18-13-8-7-12-16(18)24-22(26)25-17/h5-8,10-13,20H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyFHFNCLGILJNYTA-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.32
Rot. Bonds5

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

ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17197990) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17197990
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Nameethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2Cl)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H22ClN3O2/c1-3-9-17-19(21(27)28-4-2)20(14-10-5-6-11-15(14)23)26-18-13-8-7-12-16(18)24-22(26)25-17/h5-8,10-13,20H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyFHFNCLGILJNYTA-UHFFFAOYSA-N
XLogP5.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17197990) is ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2Cl)n2c(nc3ccccc32)N1.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is FHFNCLGILJNYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-3-9-17-19(21(27)28-4-2)20(14-10-5-6-11-15(14)23)26-18-13-8-7-12-16(18)24-22(26)25-17/h5-8,10-13,20H,3-4,9H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17197990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).