4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C26H27BN6O2 — CID 149131549

IUPAC4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCc1cncc(-c2cc(-c3cncc(C)n3)nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n2)n1
InChIInChI=1S/C26H27BN6O2/c1-16-12-28-14-22(30-16)20-11-21(23-15-29-13-17(2)31-23)33-24(32-20)18-7-9-19(10-8-18)27-34-25(3,4)26(5,6)35-27/h7-15H,1-6H3
InChIKeyRCPBQKWAWNUPAB-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.97
Rot. Bonds4

About 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 149131549) has the molecular formula C26H27BN6O2 and a molecular weight of 466.35 g/mol. Its IUPAC name is 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID149131549
Molecular FormulaC26H27BN6O2
Molecular Weight466.35 g/mol
Exact Mass466.23
IUPAC Name4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCc1cncc(-c2cc(-c3cncc(C)n3)nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n2)n1
InChIInChI=1S/C26H27BN6O2/c1-16-12-28-14-22(30-16)20-11-21(23-15-29-13-17(2)31-23)33-24(32-20)18-7-9-19(10-8-18)27-34-25(3,4)26(5,6)35-27/h7-15H,1-6H3
InChIKeyRCPBQKWAWNUPAB-UHFFFAOYSA-N
XLogP3.97
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
4-(2-(4-Fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 9844057
4-(7-(1-Ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 10070518
CXCR4 antagonist 6
CID 138501464
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
4-[2-(4-Fluorophenyl)-7-(1-isobutylpiperidin-4-yl)-imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887642
4-{2-(4-Fluorophenyl)-7-[1-(2-methylbutyl)piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-ylamine
CID 24887643
N-(3-imidazol-1-ylpropyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3467242
N-(3-imidazol-1-ylpropyl)-2-phenyl-6-pyridin-3-ylpyrimidin-4-amine
CID 4205267
N-(3-imidazol-1-ylpropyl)-2-phenyl-6-pyridin-4-ylpyrimidin-4-amine
CID 5051811

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 149131549) is 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Cc1cncc(-c2cc(-c3cncc(C)n3)nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n2)n1.
What is the InChIKey of 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is RCPBQKWAWNUPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BN6O2/c1-16-12-28-14-22(30-16)20-11-21(23-15-29-13-17(2)31-23)33-24(32-20)18-7-9-19(10-8-18)27-34-25(3,4)26(5,6)35-27/h7-15H,1-6H3.
What are the key properties of 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 466.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(6-methylpyrazin-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 149131549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).