methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H17ClN4O3 — CID 6491760

IUPACmethyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccccc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-28-19(26)17-15(10-25-11-22-14-8-4-5-9-16(14)25)23-20(27)24-18(17)12-6-2-3-7-13(12)21/h2-9,11,18H,10H2,1H3,(H2,23,24,27)
InChIKeyGAEBIIZZSUXVPR-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.17
Rot. Bonds4

About methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6491760) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6491760
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Namemethyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccccc1Cl
InChIInChI=1S/C20H17ClN4O3/c1-28-19(26)17-15(10-25-11-22-14-8-4-5-9-16(14)25)23-20(27)24-18(17)12-6-2-3-7-13(12)21/h2-9,11,18H,10H2,1H3,(H2,23,24,27)
InChIKeyGAEBIIZZSUXVPR-UHFFFAOYSA-N
XLogP3.17
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-6-(benzimidazol-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7085430
methyl 6-(azepan-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322382
methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920915
methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201986
methyl (4R)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457071
methyl (4S)-4-(2-chlorophenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457074
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201973
methyl (4S)-6-(azepan-1-ylmethyl)-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184553
methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457206
methyl 4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491745
methyl (4S)-4-(2-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457278
ethyl 2-oxo-6-[(4-oxoquinazolin-3-yl)methyl]-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42894786

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6491760) is methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1ccccc1Cl.
What is the InChIKey of methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GAEBIIZZSUXVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-28-19(26)17-15(10-25-11-22-14-8-4-5-9-16(14)25)23-20(27)24-18(17)12-6-2-3-7-13(12)21/h2-9,11,18H,10H2,1H3,(H2,23,24,27).
What are the key properties of methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzimidazol-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6491760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).