(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H18N2O4S — CID 71551949

IUPAC(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccs2)cc1
InChIInChI=1S/C18H18N2O4S/c1-11-15(16(20-18(22)19-11)14-4-3-9-25-14)17(21)24-10-12-5-7-13(23-2)8-6-12/h3-9,16H,10H2,1-2H3,(H2,19,20,22)
InChIKeyUCPMHPFRBHMETR-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.13
Rot. Bonds5

About (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 71551949) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID71551949
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccs2)cc1
InChIInChI=1S/C18H18N2O4S/c1-11-15(16(20-18(22)19-11)14-4-3-9-25-14)17(21)24-10-12-5-7-13(23-2)8-6-12/h3-9,16H,10H2,1-2H3,(H2,19,20,22)
InChIKeyUCPMHPFRBHMETR-UHFFFAOYSA-N
XLogP3.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 71551949) is (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccs2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is UCPMHPFRBHMETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-15(16(20-18(22)19-11)14-4-3-9-25-14)17(21)24-10-12-5-7-13(23-2)8-6-12/h3-9,16H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 71551949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).