ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate

C17H20N2O3S — CID 7003889

IUPACethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-5-22-16(21)14-11(2)18(4)17(23)19(12(3)20)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyOLVLGAXDYIKAHM-OAHLLOKOSA-N
MW332.43 g/mol
LogP2.64
Rot. Bonds3

About ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate

ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate (PubChem CID 7003889) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
PubChem CID7003889
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)N(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-5-22-16(21)14-11(2)18(4)17(23)19(12(3)20)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyOLVLGAXDYIKAHM-OAHLLOKOSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-3-acetyl-2-butylsulfanyl-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 27256057
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 2-hydroxy-6-methyl-4-phenyl-1,3-dipropyl-2,4-dihydropyrimidine-5-carboxylate
CID 174676086
ethyl 8-(diethylamino)-1,2,7,9-tetramethyl-6-oxo-4-phenyl-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 10669982
benzyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 2794054
ethyl 6-methyl-1,2,3,4-tetraphenyl-2,4-dihydropyrimidine-5-carboxylate
CID 45064251
ethyl 3-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 2853358
methyl (4S)-3-acetyl-6-methyl-4-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 761584
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate (CID 7003889) is ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)N(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
The InChIKey is OLVLGAXDYIKAHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-5-22-16(21)14-11(2)18(4)17(23)19(12(3)20)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate?
ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-acetyl-1,6-dimethyl-4-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7003889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).