2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine

C15H13BrFN5O — CID 130309381

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)n1
InChIInChI=1S/C15H13BrFN5O/c1-9-5-10(2)19-15(18-9)23-8-11-7-22(21-20-11)12-3-4-14(17)13(16)6-12/h3-7H,8H2,1-2H3
InChIKeyJPSAQANRTPTEGO-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.15
Rot. Bonds4

About 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine (PubChem CID 130309381) has the molecular formula C15H13BrFN5O and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine
PubChem CID130309381
Molecular FormulaC15H13BrFN5O
Molecular Weight378.21 g/mol
Exact Mass377.03
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)n1
InChIInChI=1S/C15H13BrFN5O/c1-9-5-10(2)19-15(18-9)23-8-11-7-22(21-20-11)12-3-4-14(17)13(16)6-12/h3-7H,8H2,1-2H3
InChIKeyJPSAQANRTPTEGO-UHFFFAOYSA-N
XLogP3.15
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine (CID 130309381) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine is Cc1cc(C)nc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)n1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine?
The InChIKey is JPSAQANRTPTEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN5O/c1-9-5-10(2)19-15(18-9)23-8-11-7-22(21-20-11)12-3-4-14(17)13(16)6-12/h3-7H,8H2,1-2H3.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine has a molecular weight of 378.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4,6-dimethylpyrimidine is sourced from PubChem (CID 130309381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).