ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H18N4O4S — CID 24578227

IUPACethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)c(C(C)=O)cc2C#N)NC(=O)NC1
InChIInChI=1S/C17H18N4O4S/c1-4-25-16(23)13-7-19-17(24)21-14(13)8-26-15-11(6-18)5-12(10(3)22)9(2)20-15/h5H,4,7-8H2,1-3H3,(H2,19,21,24)
InChIKeyOYYQLWKUSMRZJE-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.69
Rot. Bonds6

About ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24578227) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24578227
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Nameethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)c(C(C)=O)cc2C#N)NC(=O)NC1
InChIInChI=1S/C17H18N4O4S/c1-4-25-16(23)13-7-19-17(24)21-14(13)8-26-15-11(6-18)5-12(10(3)22)9(2)20-15/h5H,4,7-8H2,1-3H3,(H2,19,21,24)
InChIKeyOYYQLWKUSMRZJE-UHFFFAOYSA-N
XLogP1.69
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 18194716
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24681471
ethyl 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31523890
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46573922
5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 51545387
ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55518165
ethyl 5-cyano-2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8935272
ethyl 5-cyano-6-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 24667586
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
ethyl 6-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 27724312
ethyl 6-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9487277

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24578227) is ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CSc2nc(C)c(C(C)=O)cc2C#N)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OYYQLWKUSMRZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-4-25-16(23)13-7-19-17(24)21-14(13)8-26-15-11(6-18)5-12(10(3)22)9(2)20-15/h5H,4,7-8H2,1-3H3,(H2,19,21,24).
What are the key properties of ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24578227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).