5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C15H25BN4O2 — CID 150705145

IUPAC5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCN1CCN(c2cnc(B3OC(C)(C)C(C)(C)O3)nc2)CC1
InChIInChI=1S/C15H25BN4O2/c1-14(2)15(3,4)22-16(21-14)13-17-10-12(11-18-13)20-8-6-19(5)7-9-20/h10-11H,6-9H2,1-5H3
InChIKeyJMRWQIYQBZVNEK-UHFFFAOYSA-N
MW304.20 g/mol
LogP0.53
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 150705145) has the molecular formula C15H25BN4O2 and a molecular weight of 304.20 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
PubChem CID150705145
Molecular FormulaC15H25BN4O2
Molecular Weight304.20 g/mol
Exact Mass304.21
IUPAC Name5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
SMILESCN1CCN(c2cnc(B3OC(C)(C)C(C)(C)O3)nc2)CC1
InChIInChI=1S/C15H25BN4O2/c1-14(2)15(3,4)22-16(21-14)13-17-10-12(11-18-13)20-8-6-19(5)7-9-20/h10-11H,6-9H2,1-5H3
InChIKeyJMRWQIYQBZVNEK-UHFFFAOYSA-N
XLogP0.53
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 150705145) is 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CN1CCN(c2cnc(B3OC(C)(C)C(C)(C)O3)nc2)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
The InChIKey is JMRWQIYQBZVNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN4O2/c1-14(2)15(3,4)22-16(21-14)13-17-10-12(11-18-13)20-8-6-19(5)7-9-20/h10-11H,6-9H2,1-5H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?
5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 304.20 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 150705145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).