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

C16H21BN4O2 — CID 123553291

IUPAC2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)n1
InChIInChI=1S/C16H21BN4O2/c1-11-18-9-7-13(20-11)21-14-10-12(6-8-19-14)17-22-15(2,3)16(4,5)23-17/h6-10H,1-5H3,(H,18,19,20,21)
InChIKeyJXHJEVZUXZHQEQ-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.22
Rot. Bonds3

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

2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 123553291) has the molecular formula C16H21BN4O2 and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID123553291
Molecular FormulaC16H21BN4O2
Molecular Weight312.18 g/mol
Exact Mass312.18
IUPAC Name2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)n1
InChIInChI=1S/C16H21BN4O2/c1-11-18-9-7-13(20-11)21-14-10-12(6-8-19-14)17-22-15(2,3)16(4,5)23-17/h6-10H,1-5H3,(H,18,19,20,21)
InChIKeyJXHJEVZUXZHQEQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.22
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 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine (CID 123553291) is 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine is Cc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)n1.
What is the InChIKey of 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is JXHJEVZUXZHQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O2/c1-11-18-9-7-13(20-11)21-14-10-12(6-8-19-14)17-22-15(2,3)16(4,5)23-17/h6-10H,1-5H3,(H,18,19,20,21).
What are the key properties of 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine?
2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 312.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 123553291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).