4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid

C11H7Cl2N3O2 — CID 163616718

IUPAC4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C11H7Cl2N3O2/c12-8-5-9(13)16-11(15-8)14-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyHKPVETFKANSUFU-UHFFFAOYSA-N
MW284.10 g/mol
LogP3.23
Rot. Bonds3

About 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid

4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid (PubChem CID 163616718) has the molecular formula C11H7Cl2N3O2 and a molecular weight of 284.10 g/mol. Its IUPAC name is 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid
PubChem CID163616718
Molecular FormulaC11H7Cl2N3O2
Molecular Weight284.10 g/mol
Exact Mass282.99
IUPAC Name4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C11H7Cl2N3O2/c12-8-5-9(13)16-11(15-8)14-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,17,18)(H,14,15,16)
InChIKeyHKPVETFKANSUFU-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid (CID 163616718) is 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nc(Cl)cc(Cl)n2)cc1.
What is the InChIKey of 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid?
The InChIKey is HKPVETFKANSUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O2/c12-8-5-9(13)16-11(15-8)14-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,17,18)(H,14,15,16).
What are the key properties of 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid?
4-[(4,6-dichloropyrimidin-2-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 4-[(4,6-dichloropyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 163616718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).