ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

C16H19N3O3S — CID 17333847

IUPACethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C16H19N3O3S/c1-4-22-15(21)9-23-16-18-14(20)8-13(17)19(16)12-6-5-10(2)11(3)7-12/h5-8H,4,9,17H2,1-3H3
InChIKeyQIPGLIYHPTVHOI-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (PubChem CID 17333847) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
PubChem CID17333847
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C16H19N3O3S/c1-4-22-15(21)9-23-16-18-14(20)8-13(17)19(16)12-6-5-10(2)11(3)7-12/h5-8H,4,9,17H2,1-3H3
InChIKeyQIPGLIYHPTVHOI-UHFFFAOYSA-N
XLogP2.09
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333843
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 5004375
ethyl 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3435685
6-amino-1-(4-ethoxyphenyl)-2-methylsulfanylpyrimidin-4-one
CID 59123942
2-[6-amino-1-(4-ethoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 16832956
methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
CID 5300425
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
CID 862895
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)acetamide
CID 2171462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (CID 17333847) is ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The InChIKey is QIPGLIYHPTVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-22-15(21)9-23-16-18-14(20)8-13(17)19(16)12-6-5-10(2)11(3)7-12/h5-8H,4,9,17H2,1-3H3.
What are the key properties of ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate has a molecular weight of 333.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 17333847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).