2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H22N2O3S — CID 3786544

IUPAC2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1C
InChIInChI=1S/C20H22N2O3S/c1-13-9-10-16(26-13)18-17(14(2)22(3)20(24)21-18)19(23)25-12-11-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,21,24)
InChIKeyTYWHDHAGOMVDHY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.81
Rot. Bonds5

About 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3786544) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3786544
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1C
InChIInChI=1S/C20H22N2O3S/c1-13-9-10-16(26-13)18-17(14(2)22(3)20(24)21-18)19(23)25-12-11-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,21,24)
InChIKeyTYWHDHAGOMVDHY-UHFFFAOYSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

2-phenylethyl (6S)-3,4-dimethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 1018864
2-phenylethyl (6R)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983274
2-phenylethyl (6S)-6-(3,4-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 983275
2-phenylethyl (6S)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1267946
ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8862812
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862895
2-ethoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2260528
2-methoxyethyl (4R)-6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7258816

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3786544) is 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1C.
What is the InChIKey of 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TYWHDHAGOMVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-9-10-16(26-13)18-17(14(2)22(3)20(24)21-18)19(23)25-12-11-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,21,24).
What are the key properties of 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3786544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).