N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C38H42BCl3N12O4 — CID 159208030

IUPACN-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(=O)Nc1cc(-c2cccc(Cl)n2)nc(-n2nc(C)cc2C)n1.CC(=O)Nc1cc(Cl)nc(-n2nc(C)cc2C)n1.CC1(C)OB(c2cccc(Cl)n2)OC1(C)C
InChIInChI=1S/C16H15ClN6O.C11H15BClNO2.C11H12ClN5O/c1-9-7-10(2)23(22-9)16-20-13(8-15(21-16)18-11(3)24)12-5-4-6-14(17)19-12;1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8;1-6-4-7(2)17(16-6)11-14-9(12)5-10(15-11)13-8(3)18/h4-8H,1-3H3,(H,18,20,21,24);5-7H,1-4H3;4-5H,1-3H3,(H,13,14,15,18)
InChIKeyKQDAKBXSAFNWOM-UHFFFAOYSA-N
MW848.00 g/mol
LogP6.88
Rot. Bonds6

About N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159208030) has the molecular formula C38H42BCl3N12O4 and a molecular weight of 848.00 g/mol. Its IUPAC name is N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound NameN-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159208030
Molecular FormulaC38H42BCl3N12O4
Molecular Weight848.00 g/mol
Exact Mass846.26
IUPAC NameN-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(=O)Nc1cc(-c2cccc(Cl)n2)nc(-n2nc(C)cc2C)n1.CC(=O)Nc1cc(Cl)nc(-n2nc(C)cc2C)n1.CC1(C)OB(c2cccc(Cl)n2)OC1(C)C
InChIInChI=1S/C16H15ClN6O.C11H15BClNO2.C11H12ClN5O/c1-9-7-10(2)23(22-9)16-20-13(8-15(21-16)18-11(3)24)12-5-4-6-14(17)19-12;1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8;1-6-4-7(2)17(16-6)11-14-9(12)5-10(15-11)13-8(3)18/h4-8H,1-3H3,(H,18,20,21,24);5-7H,1-4H3;4-5H,1-3H3,(H,13,14,15,18)
InChIKeyKQDAKBXSAFNWOM-UHFFFAOYSA-N
XLogP6.88
TPSA189.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.00
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

N-[6-(3-chloroanilino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;4-[(4-chlorophenyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-piperidin-1-ylpyrimidine
CID 157353951
N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-(3,5-dimethylpyrazol-1-yl)-6-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-4-amine;N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide
CID 159227948
N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-(3,5-dimethylpyrazol-1-yl)-6-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]pyrimidin-4-amine;N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-[2-methoxyethyl(methyl)amino]-2-pyridinyl]pyrimidin-4-yl]acetamide;2-methoxy-N-methylethanamine
CID 162165024

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159208030) is N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(=O)Nc1cc(-c2cccc(Cl)n2)nc(-n2nc(C)cc2C)n1.CC(=O)Nc1cc(Cl)nc(-n2nc(C)cc2C)n1.CC1(C)OB(c2cccc(Cl)n2)OC1(C)C.
What is the InChIKey of N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is KQDAKBXSAFNWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O.C11H15BClNO2.C11H12ClN5O/c1-9-7-10(2)23(22-9)16-20-13(8-15(21-16)18-11(3)24)12-5-4-6-14(17)19-12;1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8;1-6-4-7(2)17(16-6)11-14-9(12)5-10(15-11)13-8(3)18/h4-8H,1-3H3,(H,18,20,21,24);5-7H,1-4H3;4-5H,1-3H3,(H,13,14,15,18).
What are the key properties of N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 848.00 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;N-[6-(6-chloro-2-pyridinyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]acetamide;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159208030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).