ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

C15H17N3O3S — CID 17333843

IUPACethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)cc1
InChIInChI=1S/C15H17N3O3S/c1-3-21-14(20)9-22-15-17-13(19)8-12(16)18(15)11-6-4-10(2)5-7-11/h4-8H,3,9,16H2,1-2H3
InChIKeyZZGFYELEZHNAJF-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.78
Rot. Bonds5

About ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate

ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (PubChem CID 17333843) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
PubChem CID17333843
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Nameethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)cc1
InChIInChI=1S/C15H17N3O3S/c1-3-21-14(20)9-22-15-17-13(19)8-12(16)18(15)11-6-4-10(2)5-7-11/h4-8H,3,9,16H2,1-2H3
InChIKeyZZGFYELEZHNAJF-UHFFFAOYSA-N
XLogP1.78
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333847
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 5004375
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
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170
ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate
CID 3524251
methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
CID 5300425
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5167969
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 126092601
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16797976
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-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate (CID 17333843) is ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
The InChIKey is ZZGFYELEZHNAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-21-14(20)9-22-15-17-13(19)8-12(16)18(15)11-6-4-10(2)5-7-11/h4-8H,3,9,16H2,1-2H3.
What are the key properties of ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate?
ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate has a molecular weight of 319.39 g/mol, XLogP of 1.78, 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-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 17333843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).