ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22N4O4S — CID 2982110

IUPACethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C19H22N4O4S/c1-4-27-17(24)15-14(11-28-19-20-9-10-23(19)2)21-18(25)22-16(15)12-5-7-13(26-3)8-6-12/h5-10,16H,4,11H2,1-3H3,(H2,21,22,25)
InChIKeyVEPRTSSNPMELEB-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.39
Rot. Bonds7

About ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2982110) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2982110
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Nameethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C19H22N4O4S/c1-4-27-17(24)15-14(11-28-19-20-9-10-23(19)2)21-18(25)22-16(15)12-5-7-13(26-3)8-6-12/h5-10,16H,4,11H2,1-3H3,(H2,21,22,25)
InChIKeyVEPRTSSNPMELEB-UHFFFAOYSA-N
XLogP2.39
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2982110) is ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VEPRTSSNPMELEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-4-27-17(24)15-14(11-28-19-20-9-10-23(19)2)21-18(25)22-16(15)12-5-7-13(26-3)8-6-12/h5-10,16H,4,11H2,1-3H3,(H2,21,22,25).
What are the key properties of ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2982110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).