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

C19H20N2O3S — CID 2881982

IUPAC2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1
InChIInChI=1S/C19H20N2O3S/c1-12-8-9-15(25-12)17-16(13(2)20-19(23)21-17)18(22)24-11-10-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3,(H2,20,21,23)
InChIKeyCWVLCSKZEFSUIZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.47
Rot. Bonds5

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

2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2881982) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2881982
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1
InChIInChI=1S/C19H20N2O3S/c1-12-8-9-15(25-12)17-16(13(2)20-19(23)21-17)18(22)24-11-10-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3,(H2,20,21,23)
InChIKeyCWVLCSKZEFSUIZ-UHFFFAOYSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
Ethyl 4-methyl-2-sulfanyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2732424
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Stk364061
CID 2847047
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Ethyl 6-methyl-2-oxo-4-(thiophen-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2874872
Benzyl 1,6-dimethyl-2-oxo-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882256
2-Methylpropyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4123186
Propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3258850
Butyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2847907
(S)-Syaf080
CID 876881
ethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2976275

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2881982) is 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1.
What is the InChIKey of 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CWVLCSKZEFSUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-8-9-15(25-12)17-16(13(2)20-19(23)21-17)18(22)24-11-10-14-6-4-3-5-7-14/h3-9,17H,10-11H2,1-2H3,(H2,20,21,23).
What are the key properties of 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2881982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).