6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid

C62H46ClFN20O13 — CID 159953067

About 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid

6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid (PubChem CID 159953067) has the molecular formula C62H46ClFN20O13 and a molecular weight of 1333.63 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid
• PubChem CID: 159953067
• Molecular Formula: C62H46ClFN20O13
• Molecular Weight: 1333.63 g/mol
• Exact Mass: 1332.32
• IUPAC Name: 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid
• SMILES: O=C(O)c1cc(-c2ccc(Cl)nc2)ncn1.O=C(O)c1cc(-c2ccc(N3CCOCC3)nc2)ncn1.O=C(O)c1cc(-c2cccnc2)ncn1.O=C(O)c1cc(-c2cccnc2F)ncn1.O=C(O)c1cc(-c2ccncc2)ncn1.O=C(O)c1cc(-c2cn[nH]c2)ncn1
• InChI: InChI=1S/C14H14N4O3.C10H6ClN3O2.C10H6FN3O2.2C10H7N3O2.C8H6N4O2/c19-14(20)12-7-11(16-9-17-12)10-1-2-13(15-8-10)18-3-5-21-6-4-18;11-9-2-1-6(4-12-9)7-3-8(10(15)16)14-5-13-7;11-9-6(2-1-3-12-9)7-4-8(10(15)16)14-5-13-7;14-10(15)9-5-8(12-6-13-9)7-1-3-11-4-2-7;14-10(15)9-4-8(12-6-13-9)7-2-1-3-11-5-7;13-8(14)7-1-6(9-4-10-7)5-2-11-12-3-5/h1-2,7-9H,3-6H2,(H,19,20);2*1-5H,(H,15,16);2*1-6H,(H,14,15);1-4H,(H,11,12)(H,13,14)
• InChIKey: OCJAVMOXWBTLBR-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 484.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.63
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid?

The IUPAC name of 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid (CID 159953067) is 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid.

What is the SMILES notation for 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid?

The canonical SMILES for 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)nc2)ncn1.O=C(O)c1cc(-c2ccc(N3CCOCC3)nc2)ncn1.O=C(O)c1cc(-c2cccnc2)ncn1.O=C(O)c1cc(-c2cccnc2F)ncn1.O=C(O)c1cc(-c2ccncc2)ncn1.O=C(O)c1cc(-c2cn[nH]c2)ncn1.

What is the InChIKey of 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid?

The InChIKey is OCJAVMOXWBTLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3.C10H6ClN3O2.C10H6FN3O2.2C10H7N3O2.C8H6N4O2/c19-14(20)12-7-11(16-9-17-12)10-1-2-13(15-8-10)18-3-5-21-6-4-18;11-9-2-1-6(4-12-9)7-3-8(10(15)16)14-5-13-7;11-9-6(2-1-3-12-9)7-4-8(10(15)16)14-5-13-7;14-10(15)9-5-8(12-6-13-9)7-1-3-11-4-2-7;14-10(15)9-4-8(12-6-13-9)7-2-1-3-11-5-7;13-8(14)7-1-6(9-4-10-7)5-2-11-12-3-5/h1-2,7-9H,3-6H2,(H,19,20);2*1-5H,(H,15,16);2*1-6H,(H,14,15);1-4H,(H,11,12)(H,13,14).

What are the key properties of 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid?

6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid has a molecular weight of 1333.63 g/mol, XLogP of 7.38, 13 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(6-morpholin-4-yl-3-pyridinyl)pyrimidine-4-carboxylic acid;6-(1H-pyrazol-4-yl)pyrimidine-4-carboxylic acid;6-pyridin-3-ylpyrimidine-4-carboxylic acid;6-pyridin-4-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 159953067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).