2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride

C11H10Cl2N4O2 — CID 140635040

IUPAC2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.Nc1cnc(Cl)nc1Nc1ccccc1C(=O)O
InChIInChI=1S/C11H9ClN4O2.ClH/c12-11-14-5-7(13)9(16-11)15-8-4-2-1-3-6(8)10(17)18;/h1-5H,13H2,(H,17,18)(H,14,15,16);1H
InChIKeyJIIFBIHTZCHZLY-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.58
Rot. Bonds3

About 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride

2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 140635040) has the molecular formula C11H10Cl2N4O2 and a molecular weight of 301.13 g/mol. Its IUPAC name is 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID140635040
Molecular FormulaC11H10Cl2N4O2
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Name2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride
SMILESCl.Nc1cnc(Cl)nc1Nc1ccccc1C(=O)O
InChIInChI=1S/C11H9ClN4O2.ClH/c12-11-14-5-7(13)9(16-11)15-8-4-2-1-3-6(8)10(17)18;/h1-5H,13H2,(H,17,18)(H,14,15,16);1H
InChIKeyJIIFBIHTZCHZLY-UHFFFAOYSA-N
XLogP2.58
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536
2-chloro-4-N-[2-(methoxymethyl)phenyl]pyrimidine-4,5-diamine
CID 114043687
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
[2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90330798
2-chloro-N-methyl-4-(2-methylanilino)pyrimidine-5-carboxamide
CID 118462020
methyl 4-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoate
CID 177316720
4-amino-2-chloropyrimidine-5-carboxylic acid
CID 46863895
4-[4-[(5-amino-2-chloropyrimidin-4-yl)amino]phenoxy]butanoic acid
CID 123847132
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride (CID 140635040) is 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride is Cl.Nc1cnc(Cl)nc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is JIIFBIHTZCHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2.ClH/c12-11-14-5-7(13)9(16-11)15-8-4-2-1-3-6(8)10(17)18;/h1-5H,13H2,(H,17,18)(H,14,15,16);1H.
What are the key properties of 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride?
2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 301.13 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-chloropyrimidin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 140635040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).