2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid

C13H13N3O2S — CID 82017684

IUPAC2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
SMILESCc1cc(Nc2ccccc2)nc(SCC(=O)O)n1
InChIInChI=1S/C13H13N3O2S/c1-9-7-11(15-10-5-3-2-4-6-10)16-13(14-9)19-8-12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeySYVXHKGLPNPNRT-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid

2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 82017684) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID82017684
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
SMILESCc1cc(Nc2ccccc2)nc(SCC(=O)O)n1
InChIInChI=1S/C13H13N3O2S/c1-9-7-11(15-10-5-3-2-4-6-10)16-13(14-9)19-8-12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16)
InChIKeySYVXHKGLPNPNRT-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one
CID 5215057
2-[2-(dimethylamino)ethylsulfanyl]-6-methyl-N-phenylpyrimidin-4-amine
CID 4118530
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
CID 5694
[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate
CID 9149530
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9148786
6-methyl-2-N-[(2-methylphenyl)methyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112915976
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 11278361
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 933898
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433594

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid (CID 82017684) is 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid is Cc1cc(Nc2ccccc2)nc(SCC(=O)O)n1.
What is the InChIKey of 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is SYVXHKGLPNPNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-11(15-10-5-3-2-4-6-10)16-13(14-9)19-8-12(17)18/h2-7H,8H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid?
2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 275.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 82017684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).