methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate

C13H13N3O2S — CID 61382843

IUPACmethyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)ccc1Sc1ncc(C)cn1
InChIInChI=1S/C13H13N3O2S/c1-8-6-15-13(16-7-8)19-11-4-3-9(14)5-10(11)12(17)18-2/h3-7H,14H2,1-2H3
InChIKeyNZVKKNHZPWYVIW-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.31
Rot. Bonds3

About methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate

methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate (PubChem CID 61382843) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
PubChem CID61382843
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Namemethyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
SMILESCOC(=O)c1cc(N)ccc1Sc1ncc(C)cn1
InChIInChI=1S/C13H13N3O2S/c1-8-6-15-13(16-7-8)19-11-4-3-9(14)5-10(11)12(17)18-2/h3-7H,14H2,1-2H3
InChIKeyNZVKKNHZPWYVIW-UHFFFAOYSA-N
XLogP2.31
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 63424232
methyl 5-amino-2-(2,5-difluorophenyl)sulfanylbenzoate
CID 61307218
methyl 2-amino-5-pyrimidin-2-ylsulfanylpyridine-4-carboxylate
CID 114195751
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887
methyl 5-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 62883964
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-(3-hydroxypropylsulfanyl)benzoate
CID 66129162
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 5-amino-2-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790832

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate (CID 61382843) is methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate is COC(=O)c1cc(N)ccc1Sc1ncc(C)cn1.
What is the InChIKey of methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is NZVKKNHZPWYVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-6-15-13(16-7-8)19-11-4-3-9(14)5-10(11)12(17)18-2/h3-7H,14H2,1-2H3.
What are the key properties of methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate?
methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 275.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 61382843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).