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

C17H20BF3N4O2 — CID 171514497

IUPACN-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1ncccc1Nc1nc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H20BF3N4O2/c1-10-12(7-6-8-22-10)24-13-11(9-23-14(25-13)17(19,20)21)18-26-15(2,3)16(4,5)27-18/h6-9H,1-5H3,(H,23,24,25)
InChIKeyXICRBPRQTLPTGB-UHFFFAOYSA-N
MW380.18 g/mol
LogP3.24
Rot. Bonds3

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

N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 171514497) has the molecular formula C17H20BF3N4O2 and a molecular weight of 380.18 g/mol. Its IUPAC name is N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID171514497
Molecular FormulaC17H20BF3N4O2
Molecular Weight380.18 g/mol
Exact Mass380.16
IUPAC NameN-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1ncccc1Nc1nc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H20BF3N4O2/c1-10-12(7-6-8-22-10)24-13-11(9-23-14(25-13)17(19,20)21)18-26-15(2,3)16(4,5)27-18/h6-9H,1-5H3,(H,23,24,25)
InChIKeyXICRBPRQTLPTGB-UHFFFAOYSA-N
XLogP3.24
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 53.24
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-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 171514497) is N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine is Cc1ncccc1Nc1nc(C(F)(F)F)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is XICRBPRQTLPTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF3N4O2/c1-10-12(7-6-8-22-10)24-13-11(9-23-14(25-13)17(19,20)21)18-26-15(2,3)16(4,5)27-18/h6-9H,1-5H3,(H,23,24,25).
What are the key properties of N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 380.18 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 171514497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).