methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate

C24H18ClN3O2 — CID 3459272

IUPACmethyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H18ClN3O2/c1-30-23(29)17-8-6-16(7-9-17)22-14-20(15-10-12-18(25)13-11-15)27-24-26-19-4-2-3-5-21(19)28(22)24/h2-14,22H,1H3,(H,26,27)
InChIKeyGVRUGRAJXOGZCD-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.53
Rot. Bonds3

About methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate

methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate (PubChem CID 3459272) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
PubChem CID3459272
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Namemethyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H18ClN3O2/c1-30-23(29)17-8-6-16(7-9-17)22-14-20(15-10-12-18(25)13-11-15)27-24-26-19-4-2-3-5-21(19)28(22)24/h2-14,22H,1H3,(H,26,27)
InChIKeyGVRUGRAJXOGZCD-UHFFFAOYSA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate (CID 3459272) is methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate is COC(=O)c1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
The InChIKey is GVRUGRAJXOGZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-30-23(29)17-8-6-16(7-9-17)22-14-20(15-10-12-18(25)13-11-15)27-24-26-19-4-2-3-5-21(19)28(22)24/h2-14,22H,1H3,(H,26,27).
What are the key properties of methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate?
methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate has a molecular weight of 415.88 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]benzoate is sourced from PubChem (CID 3459272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).