6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid

C59H41ClFN21O14 — CID 160701416

About 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid

6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid (PubChem CID 160701416) has the molecular formula C59H41ClFN21O14 and a molecular weight of 1322.56 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid
• PubChem CID: 160701416
• Molecular Formula: C59H41ClFN21O14
• Molecular Weight: 1322.56 g/mol
• Exact Mass: 1321.28
• IUPAC Name: 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid
• SMILES: COc1cc(-c2cc(C(=O)O)ncn2)ccn1.Nc1ncc(-c2cc(C(=O)O)ncn2)cn1.O=C(O)c1cc(-c2ccnc(Cl)c2)ncn1.O=C(O)c1cc(-c2ccncc2F)ncn1.O=C(O)c1cc(-c2ccncc2O)ncn1.O=C(O)c1cc(-c2cncnc2)ncn1
• InChI: InChI=1S/C11H9N3O3.C10H6ClN3O2.C10H6FN3O2.C10H7N3O3.C9H7N5O2.C9H6N4O2/c1-17-10-4-7(2-3-12-10)8-5-9(11(15)16)14-6-13-8;11-9-3-6(1-2-12-9)7-4-8(10(15)16)14-5-13-7;11-7-4-12-2-1-6(7)8-3-9(10(15)16)14-5-13-8;14-9-4-11-2-1-6(9)7-3-8(10(15)16)13-5-12-7;10-9-11-2-5(3-12-9)6-1-7(8(15)16)14-4-13-6;14-9(15)8-1-7(12-5-13-8)6-2-10-4-11-3-6/h2-6H,1H3,(H,15,16);2*1-5H,(H,15,16);1-5,14H,(H,15,16);1-4H,(H,15,16)(H2,10,11,12);1-5H,(H,14,15)
• InChIKey: RQQYDLKHMNBFDH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 537.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1322.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid?

The IUPAC name of 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid (CID 160701416) is 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid?

The canonical SMILES for 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid is COc1cc(-c2cc(C(=O)O)ncn2)ccn1.Nc1ncc(-c2cc(C(=O)O)ncn2)cn1.O=C(O)c1cc(-c2ccnc(Cl)c2)ncn1.O=C(O)c1cc(-c2ccncc2F)ncn1.O=C(O)c1cc(-c2ccncc2O)ncn1.O=C(O)c1cc(-c2cncnc2)ncn1.

What is the InChIKey of 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid?

The InChIKey is RQQYDLKHMNBFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3.C10H6ClN3O2.C10H6FN3O2.C10H7N3O3.C9H7N5O2.C9H6N4O2/c1-17-10-4-7(2-3-12-10)8-5-9(11(15)16)14-6-13-8;11-9-3-6(1-2-12-9)7-4-8(10(15)16)14-5-13-7;11-7-4-12-2-1-6(7)8-3-9(10(15)16)14-5-13-8;14-9-4-11-2-1-6(9)7-3-8(10(15)16)13-5-12-7;10-9-11-2-5(3-12-9)6-1-7(8(15)16)14-4-13-6;14-9(15)8-1-7(12-5-13-8)6-2-10-4-11-3-6/h2-6H,1H3,(H,15,16);2*1-5H,(H,15,16);1-5,14H,(H,15,16);1-4H,(H,15,16)(H2,10,11,12);1-5H,(H,14,15).

What are the key properties of 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid?

6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid has a molecular weight of 1322.56 g/mol, XLogP of 6.30, 13 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-aminopyrimidin-5-yl)pyrimidine-4-carboxylic acid;6-(2-chloro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-fluoro-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(3-hydroxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-methoxy-4-pyridinyl)pyrimidine-4-carboxylic acid;6-pyrimidin-5-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 160701416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).