2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid

C11H9FN4O2S — CID 55232694

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid
SMILESNc1cc(N)nc(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C11H9FN4O2S/c12-5-1-2-7(6(3-5)10(17)18)19-11-15-8(13)4-9(14)16-11/h1-4H,(H,17,18)(H4,13,14,15,16)
InChIKeySMTODVTXAVDQTP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.63
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid (PubChem CID 55232694) has the molecular formula C11H9FN4O2S and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid
PubChem CID55232694
Molecular FormulaC11H9FN4O2S
Molecular Weight280.28 g/mol
Exact Mass280.04
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid
SMILESNc1cc(N)nc(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C11H9FN4O2S/c12-5-1-2-7(6(3-5)10(17)18)19-11-15-8(13)4-9(14)16-11/h1-4H,(H,17,18)(H4,13,14,15,16)
InChIKeySMTODVTXAVDQTP-UHFFFAOYSA-N
XLogP1.63
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 4-[(4,6-diaminopyrimidin-2-ylthio)methyl]benzoate
CID 958878
2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-6-fluorobenzoic acid
CID 4232045
2-(4,6-Dimethoxypyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid
CID 155522492
3-(6-Pyrrolidin-1-ylpyrimidin-4-yl)sulfanylbenzoic acid
CID 172435093
3-[6-(Propan-2-ylamino)pyrimidin-4-yl]sulfanylbenzoic acid
CID 172438321
4-(4,6-Dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 4422578
2,6-Diamino-4-chloropyrimidine-benzoic acid (1/1)
CID 139084897
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
CID 55099616
3-Fluoro-2-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 55100337
3-Fluoro-4-(5-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 55105907
3-Fluoro-4-pyrimidin-2-ylsulfanylbenzoic acid
CID 55106048
4-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
CID 55106476

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid (CID 55232694) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid is Nc1cc(N)nc(Sc2ccc(F)cc2C(=O)O)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid?
The InChIKey is SMTODVTXAVDQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S/c12-5-1-2-7(6(3-5)10(17)18)19-11-15-8(13)4-9(14)16-11/h1-4H,(H,17,18)(H4,13,14,15,16).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 55232694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).