2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid

C11H7Cl2N3O2 — CID 71501536

IUPAC2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C11H7Cl2N3O2/c12-7-5-14-11(13)16-9(7)15-8-4-2-1-3-6(8)10(17)18/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyPLQUBFFHMJPIAO-UHFFFAOYSA-N
MW284.10 g/mol
LogP3.23
Rot. Bonds3

About 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid

2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid (PubChem CID 71501536) has the molecular formula C11H7Cl2N3O2 and a molecular weight of 284.10 g/mol. Its IUPAC name is 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
PubChem CID71501536
Molecular FormulaC11H7Cl2N3O2
Molecular Weight284.10 g/mol
Exact Mass282.99
IUPAC Name2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C11H7Cl2N3O2/c12-7-5-14-11(13)16-9(7)15-8-4-2-1-3-6(8)10(17)18/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyPLQUBFFHMJPIAO-UHFFFAOYSA-N
XLogP3.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 140635040
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
2,5-dichloro-N-(2-methylsulfinylphenyl)pyrimidin-4-amine
CID 167216736
2,5-dichloro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632372
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
2,5-dichloro-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-4-amine
CID 86633907
2,5-dichloro-N-(2-ethoxyphenyl)pyrimidin-4-amine
CID 79632163
2,5-dichloro-N-(2-propylphenyl)pyrimidin-4-amine
CID 79632081
2,5-dichloro-N-(2-ethylsulfinylphenyl)pyrimidin-4-amine
CID 167216908
2,5-dichloro-N-[2-(N,S-dimethylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 163444806
2-[(2,5-dichloropyrimidin-4-yl)amino]-3-fluorobenzamide
CID 86633987

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid (CID 71501536) is 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid?
The InChIKey is PLQUBFFHMJPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O2/c12-7-5-14-11(13)16-9(7)15-8-4-2-1-3-6(8)10(17)18/h1-5H,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid?
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid has a molecular weight of 284.10 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 71501536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).