2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid

C11H8ClN3O2 — CID 75488589

IUPAC2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid
SMILESNc1ncc(C(=O)O)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H8ClN3O2/c12-7-3-1-6(2-4-7)9-8(10(16)17)5-14-11(13)15-9/h1-5H,(H,16,17)(H2,13,14,15)
InChIKeyBXWOIYCJIOUIDV-UHFFFAOYSA-N
MW249.66 g/mol
LogP2.08
Rot. Bonds2

About 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid

2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 75488589) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid
PubChem CID75488589
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid
SMILESNc1ncc(C(=O)O)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H8ClN3O2/c12-7-3-1-6(2-4-7)9-8(10(16)17)5-14-11(13)15-9/h1-5H,(H,16,17)(H2,13,14,15)
InChIKeyBXWOIYCJIOUIDV-UHFFFAOYSA-N
XLogP2.08
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid (CID 75488589) is 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid is Nc1ncc(C(=O)O)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is BXWOIYCJIOUIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-7-3-1-6(2-4-7)9-8(10(16)17)5-14-11(13)15-9/h1-5H,(H,16,17)(H2,13,14,15).
What are the key properties of 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid?
2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 249.66 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 75488589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).