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

C13H16N2O3S — CID 725662

IUPACethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1sccc1C
InChIInChI=1S/C13H16N2O3S/c1-4-18-12(16)9-8(3)14-13(17)15-10(9)11-7(2)5-6-19-11/h5-6,10H,4H2,1-3H3,(H2,14,15,17)/t10-/m1/s1
InChIKeyOSHKHPNBOXBICK-SNVBAGLBSA-N
MW280.35 g/mol
LogP2.25
Rot. Bonds3

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

ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 725662) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID725662
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1sccc1C
InChIInChI=1S/C13H16N2O3S/c1-4-18-12(16)9-8(3)14-13(17)15-10(9)11-7(2)5-6-19-11/h5-6,10H,4H2,1-3H3,(H2,14,15,17)/t10-/m1/s1
InChIKeyOSHKHPNBOXBICK-SNVBAGLBSA-N
XLogP2.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl (4S)-6-methyl-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1202613
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
ethyl 4-(5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19656376
benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 987045
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
5-(3-methylthiophen-2-yl)imidazolidine-2,4-dione
CID 16783898
(5R)-5-(3-methylthiophen-2-yl)imidazolidine-2,4-dione
CID 98150794
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895794

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 725662) is ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1sccc1C.
What is the InChIKey of ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OSHKHPNBOXBICK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-18-12(16)9-8(3)14-13(17)15-10(9)11-7(2)5-6-19-11/h5-6,10H,4H2,1-3H3,(H2,14,15,17)/t10-/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 725662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).