N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine

C14H17BN4O2 — CID 123999926

IUPACN-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(B3OC(C)C(C)O3)ccn2)n1
InChIInChI=1S/C14H17BN4O2/c1-9-10(2)21-15(20-9)12-4-6-17-14(8-12)19-13-5-7-16-11(3)18-13/h4-10H,1-3H3,(H,16,17,18,19)
InChIKeyOQGFDVLBIZDFQB-UHFFFAOYSA-N
MW284.13 g/mol
LogP1.44
Rot. Bonds3

About N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine

N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 123999926) has the molecular formula C14H17BN4O2 and a molecular weight of 284.13 g/mol. Its IUPAC name is N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID123999926
Molecular FormulaC14H17BN4O2
Molecular Weight284.13 g/mol
Exact Mass284.14
IUPAC NameN-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCc1nccc(Nc2cc(B3OC(C)C(C)O3)ccn2)n1
InChIInChI=1S/C14H17BN4O2/c1-9-10(2)21-15(20-9)12-4-6-17-14(8-12)19-13-5-7-16-11(3)18-13/h4-10H,1-3H3,(H,16,17,18,19)
InChIKeyOQGFDVLBIZDFQB-UHFFFAOYSA-N
XLogP1.44
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine with MolForge

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Related Compounds

2-(Pyridin-4-yl)pyrimidin-4-amine
CID 2804233
2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
CID 16217946
N-[2-(3-pyridinyl)-4-pyrimidinyl]acetamide
CID 1488501
4-N-cyclohexyl-4-N-methyl-6-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 156009771
Win 40882
CID 182529
2-(Pyridin-3-yl)pyrimidin-4-amine
CID 2763813
N-tert-Butyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 12764713
N-Methyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 12764714
N-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 12764715
N-(2-(pyridin-4-yl)pyrimidin-4-yl)acetamide
CID 12764733
Butyl (2-(pyridin-4-yl)pyrimidin-4-yl)carbamate
CID 12764738
N-Butyl-N'-[2-(pyridin-3-yl)pyrimidin-4-yl]urea
CID 12764742

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine (CID 123999926) is N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine is Cc1nccc(Nc2cc(B3OC(C)C(C)O3)ccn2)n1.
What is the InChIKey of N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is OQGFDVLBIZDFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN4O2/c1-9-10(2)21-15(20-9)12-4-6-17-14(8-12)19-13-5-7-16-11(3)18-13/h4-10H,1-3H3,(H,16,17,18,19).
What are the key properties of N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine?
N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 284.13 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123999926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).