methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C29H26N4O3 — CID 4054594

IUPACmethyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O3/c1-20-25(28(34)36-2)27(30-29(35)32(20)18-21-12-6-3-7-13-21)24-19-33(23-16-10-5-11-17-23)31-26(24)22-14-8-4-9-15-22/h3-17,19,27H,18H2,1-2H3,(H,30,35)
InChIKeyNVEAMDOETQROOA-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.25
Rot. Bonds6

About methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4054594) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4054594
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Namemethyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C29H26N4O3/c1-20-25(28(34)36-2)27(30-29(35)32(20)18-21-12-6-3-7-13-21)24-19-33(23-16-10-5-11-17-23)31-26(24)22-14-8-4-9-15-22/h3-17,19,27H,18H2,1-2H3,(H,30,35)
InChIKeyNVEAMDOETQROOA-UHFFFAOYSA-N
XLogP5.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-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 (6R)-6-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1284287
methyl 4-(1,3-diphenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3385960
ethyl 3,4-dimethyl-6-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4037283
methyl (4R)-6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774010
ethyl (6R)-3-(4-chlorophenyl)-6-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537992
4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461463
4-[[(6R)-6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51666964
methyl 6-methyl-4-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52945008
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 4054594) is methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NVEAMDOETQROOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-20-25(28(34)36-2)27(30-29(35)32(20)18-21-12-6-3-7-13-21)24-19-33(23-16-10-5-11-17-23)31-26(24)22-14-8-4-9-15-22/h3-17,19,27H,18H2,1-2H3,(H,30,35).
What are the key properties of methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-6-(1,3-diphenylpyrazol-4-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4054594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).