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

C17H19BF3N3O3 — CID 162618456

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(Nc3cccc(OC(F)(F)F)c3)nc2)OC1(C)C
InChIInChI=1S/C17H19BF3N3O3/c1-15(2)16(3,4)27-18(26-15)11-9-22-14(23-10-11)24-12-6-5-7-13(8-12)25-17(19,20)21/h5-10H,1-4H3,(H,22,23,24)
InChIKeyPLIJQSREVFRCMM-UHFFFAOYSA-N
MW381.16 g/mol
LogP3.42
Rot. Bonds4

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

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 162618456) has the molecular formula C17H19BF3N3O3 and a molecular weight of 381.16 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID162618456
Molecular FormulaC17H19BF3N3O3
Molecular Weight381.16 g/mol
Exact Mass381.15
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(Nc3cccc(OC(F)(F)F)c3)nc2)OC1(C)C
InChIInChI=1S/C17H19BF3N3O3/c1-15(2)16(3,4)27-18(26-15)11-9-22-14(23-10-11)24-12-6-5-7-13(8-12)25-17(19,20)21/h5-10H,1-4H3,(H,22,23,24)
InChIKeyPLIJQSREVFRCMM-UHFFFAOYSA-N
XLogP3.42
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728679
2-N,5-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728582
2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 131700011
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158952773
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
2-methyl-4-N-[3-(trifluoromethoxy)phenyl]benzene-1,4-diamine
CID 43436320
3-bromo-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 105367581
4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 79915945
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethoxy)quinoline
CID 121231754
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 162618456) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CC1(C)OB(c2cnc(Nc3cccc(OC(F)(F)F)c3)nc2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is PLIJQSREVFRCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF3N3O3/c1-15(2)16(3,4)27-18(26-15)11-9-22-14(23-10-11)24-12-6-5-7-13(8-12)25-17(19,20)21/h5-10H,1-4H3,(H,22,23,24).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 381.16 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 162618456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).