methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate

C9H12ClN3O2S — CID 3321692

IUPACmethyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C9H12ClN3O2S/c1-13(5-8(14)15-2)7-4-6(10)11-9(12-7)16-3/h4H,5H2,1-3H3
InChIKeyIETFHGVYLDYHJX-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate

methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate (PubChem CID 3321692) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate
PubChem CID3321692
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Namemethyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate
SMILESCOC(=O)CN(C)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C9H12ClN3O2S/c1-13(5-8(14)15-2)7-4-6(10)11-9(12-7)16-3/h4H,5H2,1-3H3
InChIKeyIETFHGVYLDYHJX-UHFFFAOYSA-N
XLogP1.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]-N-(2-methylpropyl)acetamide
CID 113409410
6-chloro-N-(3-methoxypropyl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80546845
6-chloro-N-(cyclobutylmethyl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80546756
6-chloro-N-[(3-methoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 112724532
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 80778671
6-chloro-N-methyl-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 80547048
6-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80545306
6-chloro-N-methyl-N-(4-methylpentan-2-yl)-2-methylsulfanylpyrimidin-4-amine
CID 80545395
2-[(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 80820565
6-chloro-N-methyl-2-methylsulfanyl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 113221054
1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 80547085
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylacetic acid
CID 42753820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate?
The IUPAC name of methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate (CID 3321692) is methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate is COC(=O)CN(C)c1cc(Cl)nc(SC)n1.
What is the InChIKey of methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate?
The InChIKey is IETFHGVYLDYHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-13(5-8(14)15-2)7-4-6(10)11-9(12-7)16-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate?
methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate has a molecular weight of 261.73 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate is sourced from PubChem (CID 3321692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).