5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid

C14H15N3O2S — CID 65043411

IUPAC5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1nc(Sc2ccc(N)cc2C(=O)O)nc(C)c1C
InChIInChI=1S/C14H15N3O2S/c1-7-8(2)16-14(17-9(7)3)20-12-5-4-10(15)6-11(12)13(18)19/h4-6H,15H2,1-3H3,(H,18,19)
InChIKeyFZYZMVNUJLICPY-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.83
Rot. Bonds3

About 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid

5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 65043411) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID65043411
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1nc(Sc2ccc(N)cc2C(=O)O)nc(C)c1C
InChIInChI=1S/C14H15N3O2S/c1-7-8(2)16-14(17-9(7)3)20-12-5-4-10(15)6-11(12)13(18)19/h4-6H,15H2,1-3H3,(H,18,19)
InChIKeyFZYZMVNUJLICPY-UHFFFAOYSA-N
XLogP2.83
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81238533
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65041084
4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid
CID 83183839
5-amino-2-(2-methylpropylsulfanyl)benzoic acid
CID 60987987
2,6-dimethyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81036968
5-amino-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 56828531
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
5-amino-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968120
5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 65038907
methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 61382843
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline
CID 62304956
5-fluoro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzaldehyde
CID 65041385

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid (CID 65043411) is 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1nc(Sc2ccc(N)cc2C(=O)O)nc(C)c1C.
What is the InChIKey of 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is FZYZMVNUJLICPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-7-8(2)16-14(17-9(7)3)20-12-5-4-10(15)6-11(12)13(18)19/h4-6H,15H2,1-3H3,(H,18,19).
What are the key properties of 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid?
5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 289.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 65043411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).