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

C20H19ClN2O3 — CID 5461451

IUPACmethyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3/c1-26-19(24)17-16(12-7-13-5-3-2-4-6-13)22-20(25)23-18(17)14-8-10-15(21)11-9-14/h2-6,8-11,18H,7,12H2,1H3,(H2,22,23,25)
InChIKeyAUXYBUNVTJIMQY-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.75
Rot. Bonds5

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

methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5461451) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5461451
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Namemethyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3/c1-26-19(24)17-16(12-7-13-5-3-2-4-6-13)22-20(25)23-18(17)14-8-10-15(21)11-9-14/h2-6,8-11,18H,7,12H2,1H3,(H2,22,23,25)
InChIKeyAUXYBUNVTJIMQY-UHFFFAOYSA-N
XLogP3.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258
methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461443
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181374
methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920951
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl 6-(anilinomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273786
methyl 6-[[benzyl(methyl)amino]methyl]-4-(3-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920920
benzyl 6-[2-(4-methoxyphenyl)ethyl]-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 154072619
benzyl 6-[2-(2-chlorophenyl)ethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68850057
methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846296
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5461451) is methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CCc2ccccc2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AUXYBUNVTJIMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-26-19(24)17-16(12-7-13-5-3-2-4-6-13)22-20(25)23-18(17)14-8-10-15(21)11-9-14/h2-6,8-11,18H,7,12H2,1H3,(H2,22,23,25).
What are the key properties of methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5461451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).