3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid

C11H9ClN4O2 — CID 19257146

IUPAC3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
SMILESNc1nc(Cl)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H9ClN4O2/c12-8-5-9(16-11(13)15-8)14-7-3-1-2-6(4-7)10(17)18/h1-5H,(H,17,18)(H3,13,14,15,16)
InChIKeyFWBSPPZJRPLHJH-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.15
Rot. Bonds3

About 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid

3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid (PubChem CID 19257146) has the molecular formula C11H9ClN4O2 and a molecular weight of 264.67 g/mol. Its IUPAC name is 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
PubChem CID19257146
Molecular FormulaC11H9ClN4O2
Molecular Weight264.67 g/mol
Exact Mass264.04
IUPAC Name3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
SMILESNc1nc(Cl)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H9ClN4O2/c12-8-5-9(16-11(13)15-8)14-7-3-1-2-6(4-7)10(17)18/h1-5H,(H,17,18)(H3,13,14,15,16)
InChIKeyFWBSPPZJRPLHJH-UHFFFAOYSA-N
XLogP2.15
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
3-[(2,6-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 60657143
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
6-[[6-(3-carboxyanilino)-2-[(6-carboxynaphthalen-2-yl)amino]pyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
CID 58716209
3-(2,6-dichloroanilino)benzoic acid
CID 56930861
1-[3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]ethanone
CID 71671574
benzoic acid;4-chloro-6-methylpyrimidin-2-amine
CID 139144561
2-chloro-6-(3,5-dichloroanilino)pyridine-4-carboxylic acid
CID 43343634
[4-[(2-amino-6-chloropyrimidin-4-yl)amino]phenyl]methanol
CID 86004324

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid (CID 19257146) is 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid is Nc1nc(Cl)cc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
The InChIKey is FWBSPPZJRPLHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2/c12-8-5-9(16-11(13)15-8)14-7-3-1-2-6(4-7)10(17)18/h1-5H,(H,17,18)(H3,13,14,15,16).
What are the key properties of 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid has a molecular weight of 264.67 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 19257146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).