6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one

C12H13N3O3S — CID 45104570

IUPAC6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(N)c(-c2ccc(O)c(O)c2)c(=O)n1C
InChIInChI=1S/C12H13N3O3S/c1-15-11(18)9(10(13)14-12(15)19-2)6-3-4-7(16)8(17)5-6/h3-5,16-17H,13H2,1-2H3
InChIKeyGTANLHAFMANJJE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.16
Rot. Bonds2

About 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one

6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 45104570) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID45104570
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCSc1nc(N)c(-c2ccc(O)c(O)c2)c(=O)n1C
InChIInChI=1S/C12H13N3O3S/c1-15-11(18)9(10(13)14-12(15)19-2)6-3-4-7(16)8(17)5-6/h3-5,16-17H,13H2,1-2H3
InChIKeyGTANLHAFMANJJE-UHFFFAOYSA-N
XLogP1.16
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 45104570) is 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one is CSc1nc(N)c(-c2ccc(O)c(O)c2)c(=O)n1C.
What is the InChIKey of 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is GTANLHAFMANJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-15-11(18)9(10(13)14-12(15)19-2)6-3-4-7(16)8(17)5-6/h3-5,16-17H,13H2,1-2H3.
What are the key properties of 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 279.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3,4-dihydroxyphenyl)-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 45104570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).