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

C11H9ClN4O2 — CID 42589451

IUPAC4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
SMILESNc1nc(Cl)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C11H9ClN4O2/c12-8-5-9(16-11(13)15-8)14-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,17,18)(H3,13,14,15,16)
InChIKeySXSGIEVDFZNDJX-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.15
Rot. Bonds3

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

4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid (PubChem CID 42589451) has the molecular formula C11H9ClN4O2 and a molecular weight of 264.67 g/mol. Its IUPAC name is 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
PubChem CID42589451
Molecular FormulaC11H9ClN4O2
Molecular Weight264.67 g/mol
Exact Mass264.04
IUPAC Name4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
SMILESNc1nc(Cl)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C11H9ClN4O2/c12-8-5-9(16-11(13)15-8)14-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,17,18)(H3,13,14,15,16)
InChIKeySXSGIEVDFZNDJX-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid (CID 42589451) is 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid is Nc1nc(Cl)cc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
The InChIKey is SXSGIEVDFZNDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2/c12-8-5-9(16-11(13)15-8)14-7-3-1-6(2-4-7)10(17)18/h1-5H,(H,17,18)(H3,13,14,15,16).
What are the key properties of 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid?
4-[(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 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 42589451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).