5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid

C13H12ClN3O2 — CID 2325048

IUPAC5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(NCCc2ccccc2)ncc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyIENXQMOXRHNNNW-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.48
Rot. Bonds5

About 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid

5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid (PubChem CID 2325048) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid
PubChem CID2325048
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(NCCc2ccccc2)ncc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyIENXQMOXRHNNNW-UHFFFAOYSA-N
XLogP2.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid (CID 2325048) is 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid is O=C(O)c1nc(NCCc2ccccc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid?
The InChIKey is IENXQMOXRHNNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-8-16-13(17-11(10)12(18)19)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,19)(H,15,16,17).
What are the key properties of 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid?
5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-phenylethylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 2325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).