6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate

C33H36BClN6O6 — CID 160836681

About 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate

6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate (PubChem CID 160836681) has the molecular formula C33H36BClN6O6 and a molecular weight of 658.95 g/mol. Its IUPAC name is 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate
• PubChem CID: 160836681
• Molecular Formula: C33H36BClN6O6
• Molecular Weight: 658.95 g/mol
• Exact Mass: 658.25
• IUPAC Name: 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate
• SMILES: CC1(C)OB(c2ccc(C3CC3)nc2)OC1(C)C.COC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-c2ccc(C3CC3)nc2)ncn1
• InChI: InChI=1S/C14H20BNO2.C13H11N3O2.C6H5ClN2O2/c1-13(2)14(3,4)18-15(17-13)11-7-8-12(16-9-11)10-5-6-10;17-13(18)12-5-11(15-7-16-12)9-3-4-10(14-6-9)8-1-2-8;1-11-6(10)4-2-5(7)9-3-8-4/h7-10H,5-6H2,1-4H3;3-8H,1-2H2,(H,17,18);2-3H,1H3
• InChIKey: SHMPOMHURAERHU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 159.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate?

The IUPAC name of 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate (CID 160836681) is 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate.

What is the SMILES notation for 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate?

The canonical SMILES for 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate is CC1(C)OB(c2ccc(C3CC3)nc2)OC1(C)C.COC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-c2ccc(C3CC3)nc2)ncn1.

What is the InChIKey of 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate?

The InChIKey is SHMPOMHURAERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO2.C13H11N3O2.C6H5ClN2O2/c1-13(2)14(3,4)18-15(17-13)11-7-8-12(16-9-11)10-5-6-10;17-13(18)12-5-11(15-7-16-12)9-3-4-10(14-6-9)8-1-2-8;1-11-6(10)4-2-5(7)9-3-8-4/h7-10H,5-6H2,1-4H3;3-8H,1-2H2,(H,17,18);2-3H,1H3.

What are the key properties of 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate?

6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate has a molecular weight of 658.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 160836681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).