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

C22H21Cl2N3O2 — CID 17197993

IUPACethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H21Cl2N3O2/c1-3-7-17-19(21(28)29-4-2)20(14-11-10-13(23)12-15(14)24)27-18-9-6-5-8-16(18)25-22(27)26-17/h5-6,8-12,20H,3-4,7H2,1-2H3,(H,25,26)
InChIKeySMESCQMDDRJCSJ-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.98
Rot. Bonds5

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

ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17197993) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17197993
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Nameethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H21Cl2N3O2/c1-3-7-17-19(21(28)29-4-2)20(14-11-10-13(23)12-15(14)24)27-18-9-6-5-8-16(18)25-22(27)26-17/h5-6,8-12,20H,3-4,7H2,1-2H3,(H,25,26)
InChIKeySMESCQMDDRJCSJ-UHFFFAOYSA-N
XLogP5.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17197993) is ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)N1.
What is the InChIKey of ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is SMESCQMDDRJCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-3-7-17-19(21(28)29-4-2)20(14-11-10-13(23)12-15(14)24)27-18-9-6-5-8-16(18)25-22(27)26-17/h5-6,8-12,20H,3-4,7H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 430.34 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17197993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).