2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride

C11H11Cl2N3O2 — CID 136628441

IUPAC2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride
SMILESCl.NC1=NC(Cl)(c2ccccc2C(=O)O)NC=C1
InChIInChI=1S/C11H10ClN3O2.ClH/c12-11(14-6-5-9(13)15-11)8-4-2-1-3-7(8)10(16)17;/h1-6,14H,(H2,13,15)(H,16,17);1H
InChIKeyHONOXMAKRKRAQL-UHFFFAOYSA-N
MW288.13 g/mol
LogP1.63
Rot. Bonds2

About 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride

2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride (PubChem CID 136628441) has the molecular formula C11H11Cl2N3O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride
PubChem CID136628441
Molecular FormulaC11H11Cl2N3O2
Molecular Weight288.13 g/mol
Exact Mass287.02
IUPAC Name2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride
SMILESCl.NC1=NC(Cl)(c2ccccc2C(=O)O)NC=C1
InChIInChI=1S/C11H10ClN3O2.ClH/c12-11(14-6-5-9(13)15-11)8-4-2-1-3-7(8)10(16)17;/h1-6,14H,(H2,13,15)(H,16,17);1H
InChIKeyHONOXMAKRKRAQL-UHFFFAOYSA-N
XLogP1.63
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride?
The IUPAC name of 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride (CID 136628441) is 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride?
The canonical SMILES for 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride is Cl.NC1=NC(Cl)(c2ccccc2C(=O)O)NC=C1.
What is the InChIKey of 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride?
The InChIKey is HONOXMAKRKRAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2.ClH/c12-11(14-6-5-9(13)15-11)8-4-2-1-3-7(8)10(16)17;/h1-6,14H,(H2,13,15)(H,16,17);1H.
What are the key properties of 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride?
2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride has a molecular weight of 288.13 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloro-1H-pyrimidin-2-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 136628441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).