2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine

C19H22BF3N2O4 — CID 67283188

IUPAC2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H22BF3N2O4/c1-17(2)18(3,4)29-20(28-17)14-10-24-16(25-15(14)19(21,22)23)27-11-12-6-8-13(26-5)9-7-12/h6-10H,11H2,1-5H3
InChIKeyOPPLBHDLBSZAEM-UHFFFAOYSA-N
MW410.20 g/mol
LogP3.38
Rot. Bonds5

About 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine

2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine (PubChem CID 67283188) has the molecular formula C19H22BF3N2O4 and a molecular weight of 410.20 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
PubChem CID67283188
Molecular FormulaC19H22BF3N2O4
Molecular Weight410.20 g/mol
Exact Mass410.16
IUPAC Name2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H22BF3N2O4/c1-17(2)18(3,4)29-20(28-17)14-10-24-16(25-15(14)19(21,22)23)27-11-12-6-8-13(26-5)9-7-12/h6-10H,11H2,1-5H3
InChIKeyOPPLBHDLBSZAEM-UHFFFAOYSA-N
XLogP3.38
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 70990513
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
[2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidin-5-yl]methanol
CID 83183786
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
5-(chloromethyl)-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 83183815
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
cis-(1R,2S)-2-(3,5-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclopropane-1-carbaldehyde
CID 118011976
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 53216765
4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 156750254
2-[(4-methoxyphenyl)methoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[(2R)-2-(trifluoromethyl)piperidin-1-yl]pyridine
CID 176837582
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 71302196
5-[(4-methoxyphenyl)methoxy]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 1478632

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine (CID 67283188) is 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine is COc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is OPPLBHDLBSZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF3N2O4/c1-17(2)18(3,4)29-20(28-17)14-10-24-16(25-15(14)19(21,22)23)27-11-12-6-8-13(26-5)9-7-12/h6-10H,11H2,1-5H3.
What are the key properties of 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine?
2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 410.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 67283188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).