methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride

C8H11BrClN3O2S — CID 126456569

IUPACmethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
SMILESCOC(=O)CSc1nc(N)nc(C)c1Br.Cl
InChIInChI=1S/C8H10BrN3O2S.ClH/c1-4-6(9)7(12-8(10)11-4)15-3-5(13)14-2;/h3H2,1-2H3,(H2,10,11,12);1H
InChIKeyLJVZRMIJWULAFM-UHFFFAOYSA-N
MW328.62 g/mol
LogP1.82
Rot. Bonds3

About methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride

methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride (PubChem CID 126456569) has the molecular formula C8H11BrClN3O2S and a molecular weight of 328.62 g/mol. Its IUPAC name is methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
PubChem CID126456569
Molecular FormulaC8H11BrClN3O2S
Molecular Weight328.62 g/mol
Exact Mass326.94
IUPAC Namemethyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
SMILESCOC(=O)CSc1nc(N)nc(C)c1Br.Cl
InChIInChI=1S/C8H10BrN3O2S.ClH/c1-4-6(9)7(12-8(10)11-4)15-3-5(13)14-2;/h3H2,1-2H3,(H2,10,11,12);1H
InChIKeyLJVZRMIJWULAFM-UHFFFAOYSA-N
XLogP1.82
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.62
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Acetic acid, 2-(2-amino-5-chloro-6-methyl-4-pyrimidylthio)-, ethyl ester
CID 604644
Ethyl [(2-amino-6-methyl-4-pyrimidinyl)thio]acetate
CID 723916
Methyl 2-((2-acetamido-5-bromo-6-methylpyrimidin-4-yl)thio)acetate
CID 697664
N-(5-Bromo-4-methyl-6-methylsulfanyl-pyrimidin-2-yl)-acetamide
CID 767988
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-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
CID 704658
Methyl 2-(2-amino-6-methylpyrimidin-4-ylthio)acetate
CID 742811
5-Bromo-4-methyl-6-(methylsulfanyl)pyrimidin-2-amine
CID 237635
Methyl 2-(2-amino-5-chloro-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride
CID 126476326
2-((2-Amino-5-chloro-6-methyl-4-pyrimidinyl)sulfanyl)acetic acid
CID 3728937
Methyl 2-(2-chloro-6-methylpyrimidin-4-yl)sulfanylacetate
CID 4406200

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride?
The IUPAC name of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride (CID 126456569) is methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride.
What is the SMILES notation for methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride?
The canonical SMILES for methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride is COC(=O)CSc1nc(N)nc(C)c1Br.Cl.
What is the InChIKey of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride?
The InChIKey is LJVZRMIJWULAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2S.ClH/c1-4-6(9)7(12-8(10)11-4)15-3-5(13)14-2;/h3H2,1-2H3,(H2,10,11,12);1H.
What are the key properties of methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride?
methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride has a molecular weight of 328.62 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-bromo-6-methylpyrimidin-4-yl)sulfanylacetate;hydrochloride is sourced from PubChem (CID 126456569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).