ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate

C17H20N2O3S — CID 6934700

IUPACethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(C)=O)C(SC)=N[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-5-22-16(21)14-11(2)19(12(3)20)17(23-4)18-15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1
InChIKeyGENNDLFXLZYIDA-HNNXBMFYSA-N
MW332.43 g/mol
LogP3.15
Rot. Bonds3

About ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate

ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 6934700) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID6934700
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(C)=O)C(SC)=N[C@H]1c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-5-22-16(21)14-11(2)19(12(3)20)17(23-4)18-15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1
InChIKeyGENNDLFXLZYIDA-HNNXBMFYSA-N
XLogP3.15
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 56692938
ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 40734890
ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 545037
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate
CID 126341898
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
CID 3274986
ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 27256057
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
3-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 4287157
ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
CID 7003889
ethyl 2-(3-ethoxy-3-oxopropyl)sulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 14397949
ethyl (4R)-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 124524439

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate (CID 6934700) is ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C(C)=O)C(SC)=N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is GENNDLFXLZYIDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-5-22-16(21)14-11(2)19(12(3)20)17(23-4)18-15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1.
What are the key properties of ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate?
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6934700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).