N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine

C16H23BN4O2 — CID 151012399

IUPACN-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine
SMILESCN1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Nc2ccncn2)C1
InChIInChI=1S/C16H23BN4O2/c1-15(2)16(3,4)23-17(22-15)12-8-13(10-21(5)9-12)20-14-6-7-18-11-19-14/h6-9,11H,10H2,1-5H3,(H,18,19,20)
InChIKeyLWJKAQINPBVCMG-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.23
Rot. Bonds3

About N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine

N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine (PubChem CID 151012399) has the molecular formula C16H23BN4O2 and a molecular weight of 314.20 g/mol. Its IUPAC name is N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine
PubChem CID151012399
Molecular FormulaC16H23BN4O2
Molecular Weight314.20 g/mol
Exact Mass314.19
IUPAC NameN-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine
SMILESCN1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Nc2ccncn2)C1
InChIInChI=1S/C16H23BN4O2/c1-15(2)16(3,4)23-17(22-15)12-8-13(10-21(5)9-12)20-14-6-7-18-11-19-14/h6-9,11H,10H2,1-5H3,(H,18,19,20)
InChIKeyLWJKAQINPBVCMG-UHFFFAOYSA-N
XLogP2.23
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine?
The IUPAC name of N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine (CID 151012399) is N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine is CN1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Nc2ccncn2)C1.
What is the InChIKey of N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine?
The InChIKey is LWJKAQINPBVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN4O2/c1-15(2)16(3,4)23-17(22-15)12-8-13(10-21(5)9-12)20-14-6-7-18-11-19-14/h6-9,11H,10H2,1-5H3,(H,18,19,20).
What are the key properties of N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine?
N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 314.20 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 151012399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).