2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate

C18H18N2O3S — CID 170921186

IUPAC2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2cccs2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,15-16H,9-10H2,1H3,(H,20,22)
InChIKeyCBFSNWDPBLCIMU-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.38
Rot. Bonds5

About 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921186) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921186
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2cccs2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,15-16H,9-10H2,1H3,(H,20,22)
InChIKeyCBFSNWDPBLCIMU-UHFFFAOYSA-N
XLogP3.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 743217
2-methoxyethyl 4-methyl-6-(5-methylthiophen-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921207
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921152
2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921106
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
2-phenoxyethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921416
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
2-phenylethyl 2-methylidene-5-oxo-4,7-dithiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3587726
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921186) is 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2cccs2)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CBFSNWDPBLCIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,15-16H,9-10H2,1H3,(H,20,22).
What are the key properties of 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methyl-2-oxo-6-thiophen-2-yl-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).