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

C11H8ClN3O2 — CID 51063735

IUPAC4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(Cl)n2)cc1
InChIInChI=1S/C11H8ClN3O2/c12-11-13-6-5-9(15-11)14-8-3-1-7(2-4-8)10(16)17/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyPOTZEQHGXWHKJU-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.57
Rot. Bonds3

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

4-[(2-chloropyrimidin-4-yl)amino]benzoic acid (PubChem CID 51063735) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
PubChem CID51063735
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(Cl)n2)cc1
InChIInChI=1S/C11H8ClN3O2/c12-11-13-6-5-9(15-11)14-8-3-1-7(2-4-8)10(16)17/h1-6H,(H,16,17)(H,13,14,15)
InChIKeyPOTZEQHGXWHKJU-UHFFFAOYSA-N
XLogP2.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 142717352
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
1-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]propan-2-one
CID 159435212
2-chloro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 60727037
5-[(2-chloropyrimidin-4-yl)amino]-2,3-dimethylbenzoic acid
CID 174708673
2-chloro-N-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 62336213
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid (CID 51063735) is 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ccnc(Cl)n2)cc1.
What is the InChIKey of 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid?
The InChIKey is POTZEQHGXWHKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-11-13-6-5-9(15-11)14-8-3-1-7(2-4-8)10(16)17/h1-6H,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid?
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid has a molecular weight of 249.66 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloropyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 51063735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).