4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C34H46BClN6O2 — CID 157480229

IUPAC4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1cc(Cl)ncn1.Cc1ncccc1-c1cc(C(C)(C)C)ncn1.Cc1ncccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H17N3.C12H18BNO2.C8H11ClN2/c1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;1-8(2,3)6-4-7(9)11-5-10-6/h5-9H,1-4H3;6-8H,1-5H3;4-5H,1-3H3
InChIKeyBWBPSJVYIJJKKT-UHFFFAOYSA-N
MW617.05 g/mol
LogP7.26
Rot. Bonds2

About 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157480229) has the molecular formula C34H46BClN6O2 and a molecular weight of 617.05 g/mol. Its IUPAC name is 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157480229
Molecular FormulaC34H46BClN6O2
Molecular Weight617.05 g/mol
Exact Mass616.35
IUPAC Name4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C)c1cc(Cl)ncn1.Cc1ncccc1-c1cc(C(C)(C)C)ncn1.Cc1ncccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H17N3.C12H18BNO2.C8H11ClN2/c1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;1-8(2,3)6-4-7(9)11-5-10-6/h5-9H,1-4H3;6-8H,1-5H3;4-5H,1-3H3
InChIKeyBWBPSJVYIJJKKT-UHFFFAOYSA-N
XLogP7.26
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

4-[2-(2-Aminopyrimidin-4-yl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine
CID 67011277
5-[4-Chloro-5-(difluoromethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2,4-dichloro-5-(difluoromethyl)pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 159254743
6-Chloropyridin-2-amine;methane;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 159285272
5-Bromo-3-chloro-2-(difluoromethyl)pyridine;5-[5-chloro-6-(difluoromethyl)-3-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 159932663
4-Chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 159944265
4-Chloro-2-cyclopropyl-6-methylpyridin-3-amine;2-cyclopropyl-6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-3-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 160423039
5-(6-Chloro-4-ethyl-2-pyridinyl)-2-(trifluoromethyl)pyrimidine;cyclopropylboronic acid;5-(6-cyclopropyl-4-ethyl-2-pyridinyl)-2-(trifluoromethyl)pyrimidine
CID 160634035
2-Chloro-4-ethyl-6-iodopyridine;5-(6-chloro-4-ethyl-2-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 161970938
6-Chloropyridin-2-amine;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine;6-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyridin-2-amine
CID 162210797
4,6-Bis(6-chloro-3-pyridinyl)pyrimidine
CID 11208882
4-[2-(2-Aminopyrimidin-4-yl)-1-(4-chlorophenyl)-2-pyridin-3-ylethyl]pyrimidin-2-amine
CID 11640019
2,6-Bis(2-chloro(4-pyridyl))-4-chloro-5-(3-methylphenyl)pyrimidine
CID 22346569

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157480229) is 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C)c1cc(Cl)ncn1.Cc1ncccc1-c1cc(C(C)(C)C)ncn1.Cc1ncccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BWBPSJVYIJJKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C12H18BNO2.C8H11ClN2/c1-10-11(6-5-7-15-10)12-8-13(14(2,3)4)17-9-16-12;1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13;1-8(2,3)6-4-7(9)11-5-10-6/h5-9H,1-4H3;6-8H,1-5H3;4-5H,1-3H3.
What are the key properties of 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 617.05 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-chloropyrimidine;4-tert-butyl-6-(2-methyl-3-pyridinyl)pyrimidine;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157480229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).