4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid

C5H6ClN3O2 — CID 140591048

IUPAC4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid
SMILESNC1=NC(Cl)(C(=O)O)NC=C1
InChIInChI=1S/C5H6ClN3O2/c6-5(4(10)11)8-2-1-3(7)9-5/h1-2,8H,(H2,7,9)(H,10,11)
InChIKeyAPLQIAWJNGLTGR-UHFFFAOYSA-N
MW175.58 g/mol
LogP-0.56
Rot. Bonds1

About 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid

4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid (PubChem CID 140591048) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid
PubChem CID140591048
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Name4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid
SMILESNC1=NC(Cl)(C(=O)O)NC=C1
InChIInChI=1S/C5H6ClN3O2/c6-5(4(10)11)8-2-1-3(7)9-5/h1-2,8H,(H2,7,9)(H,10,11)
InChIKeyAPLQIAWJNGLTGR-UHFFFAOYSA-N
XLogP-0.56
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 5-0.56
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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Related Compounds

ethyl 4-amino-2-chloro-1H-pyrimidine-2-carboxylate
CID 141257034
2-chloro-1H-pyrimidine-2-carboxylic acid
CID 150597451
2,4-diamino-1H-pyrimidine-2-carboxylic acid
CID 152754687
2,4-diamino-6-chloro-1H-pyrimidine-2-carboxylic acid
CID 164852921

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid (CID 140591048) is 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid is NC1=NC(Cl)(C(=O)O)NC=C1.
What is the InChIKey of 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid?
The InChIKey is APLQIAWJNGLTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c6-5(4(10)11)8-2-1-3(7)9-5/h1-2,8H,(H2,7,9)(H,10,11).
What are the key properties of 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid?
4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid has a molecular weight of 175.58 g/mol, XLogP of -0.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 140591048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).