methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate

C10H12BrN3O3S — CID 697664

IUPACmethyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(NC(C)=O)nc(C)c1Br
InChIInChI=1S/C10H12BrN3O3S/c1-5-8(11)9(18-4-7(16)17-3)14-10(12-5)13-6(2)15/h4H2,1-3H3,(H,12,13,14,15)
InChIKeyYBYAJDXREBXVDK-UHFFFAOYSA-N
MW334.20 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate

methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 697664) has the molecular formula C10H12BrN3O3S and a molecular weight of 334.20 g/mol. Its IUPAC name is methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID697664
Molecular FormulaC10H12BrN3O3S
Molecular Weight334.20 g/mol
Exact Mass332.98
IUPAC Namemethyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(NC(C)=O)nc(C)c1Br
InChIInChI=1S/C10H12BrN3O3S/c1-5-8(11)9(18-4-7(16)17-3)14-10(12-5)13-6(2)15/h4H2,1-3H3,(H,12,13,14,15)
InChIKeyYBYAJDXREBXVDK-UHFFFAOYSA-N
XLogP1.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate with MolForge

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

Launch Full Analysis

Related Compounds

(2-Acetylamino-6-methyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 655986
(2-Acetylamino-6-methyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 652992
N-(5-Bromo-4-methyl-6-methylsulfanyl-pyrimidin-2-yl)-acetamide
CID 767988
(6-Methyl-2-propionylamino-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 652134
Ethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate
CID 704659
Methyl [(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanyl]acetate
CID 658012
Methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
CID 126456569
2-(5-bromo-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 130655194
2-(5-Bromo-2,6-dimethylpyrimidin-4-yl)sulfanylacetic acid
CID 130679150

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate (CID 697664) is methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(NC(C)=O)nc(C)c1Br.
What is the InChIKey of methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is YBYAJDXREBXVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3S/c1-5-8(11)9(18-4-7(16)17-3)14-10(12-5)13-6(2)15/h4H2,1-3H3,(H,12,13,14,15).
What are the key properties of methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 334.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamido-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 697664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).