methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate

C31H32N2O5S — CID 10674097

IUPACmethyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate
SMILESCCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C31H32N2O5S/c1-5-6-11-27-26(29(34)33(20(2)32-27)19-28-25(16-17-39-28)31(36)38-4)18-21-12-14-22(15-13-21)23-9-7-8-10-24(23)30(35)37-3/h7-10,12-17H,5-6,11,18-19H2,1-4H3
InChIKeyVIVROVBHWHOOMO-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.84
Rot. Bonds10

About methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate

methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate (PubChem CID 10674097) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate
PubChem CID10674097
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Namemethyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate
SMILESCCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C31H32N2O5S/c1-5-6-11-27-26(29(34)33(20(2)32-27)19-28-25(16-17-39-28)31(36)38-4)18-21-12-14-22(15-13-21)23-9-7-8-10-24(23)30(35)37-3/h7-10,12-17H,5-6,11,18-19H2,1-4H3
InChIKeyVIVROVBHWHOOMO-UHFFFAOYSA-N
XLogP5.84
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-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

Milfasartan
CID 3047757
4''-(4-Butyl-6-oxo-1-thiophen-2-ylmethyl-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10790071
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 10815730
methyl 3-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-2-carboxylate
CID 10650393
Methyl (2E)-5-(4-(methoxycarbonyl)phenyl)-7-methyl-3-oxo-2-(2-thienylmethylene)-2,3-dihydro-5H-(1,3)thiazolo(3,2-A)pyrimidine-6-carboxylate
CID 16428001
methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-carboxylate;molecular hydrogen
CID 129774373
4-[(E)-(13-oxo-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene)methyl]benzoate
CID 145923782
Methyl 4-{[5-(3,4-dimethylphenyl)-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-3-yl] methyl}benzoate
CID 992641
methyl 4-[(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoate
CID 1191804
(Z)-methyl 4-(9-oxo-10-(thiophen-2-ylmethylene)-6,7,9,10-tetrahydro-5H-benzo[h]thiazolo[2,3-b]quinazolin-7-yl)benzoate
CID 6518107
Methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate
CID 10695789
methyl 2-[1-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(3H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]ethyl]thiophene-3-carboxylate
CID 58370376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate (CID 10674097) is methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate is CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate?
The InChIKey is VIVROVBHWHOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-5-6-11-27-26(29(34)33(20(2)32-27)19-28-25(16-17-39-28)31(36)38-4)18-21-12-14-22(15-13-21)23-9-7-8-10-24(23)30(35)37-3/h7-10,12-17H,5-6,11,18-19H2,1-4H3.
What are the key properties of methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate?
methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-butyl-5-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 10674097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).