2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid

C12H10ClN3O2 — CID 2365885

IUPAC2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(NCc2ccccc2)ncc1Cl
InChIInChI=1S/C12H10ClN3O2/c13-9-7-15-12(16-10(9)11(17)18)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,18)(H,14,15,16)
InChIKeyRADJBUZJOJNGEO-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.44
Rot. Bonds4

About 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid

2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid (PubChem CID 2365885) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid
PubChem CID2365885
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(NCc2ccccc2)ncc1Cl
InChIInChI=1S/C12H10ClN3O2/c13-9-7-15-12(16-10(9)11(17)18)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,18)(H,14,15,16)
InChIKeyRADJBUZJOJNGEO-UHFFFAOYSA-N
XLogP2.44
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid?
The IUPAC name of 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid (CID 2365885) is 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid is O=C(O)c1nc(NCc2ccccc2)ncc1Cl.
What is the InChIKey of 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid?
The InChIKey is RADJBUZJOJNGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-9-7-15-12(16-10(9)11(17)18)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,18)(H,14,15,16).
What are the key properties of 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid?
2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid has a molecular weight of 263.68 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-chloropyrimidine-4-carboxylic acid is sourced from PubChem (CID 2365885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).