5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine

C11H13BrN6O — CID 138053454

IUPAC5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine
SMILESCOc1ncc(Br)c(N2CC(c3n[nH]c(C)n3)C2)n1
InChIInChI=1S/C11H13BrN6O/c1-6-14-9(17-16-6)7-4-18(5-7)10-8(12)3-13-11(15-10)19-2/h3,7H,4-5H2,1-2H3,(H,14,16,17)
InChIKeyIKBUIBTXUIKSQF-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.28
Rot. Bonds3

About 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine

5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine (PubChem CID 138053454) has the molecular formula C11H13BrN6O and a molecular weight of 325.17 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine
PubChem CID138053454
Molecular FormulaC11H13BrN6O
Molecular Weight325.17 g/mol
Exact Mass324.03
IUPAC Name5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine
SMILESCOc1ncc(Br)c(N2CC(c3n[nH]c(C)n3)C2)n1
InChIInChI=1S/C11H13BrN6O/c1-6-14-9(17-16-6)7-4-18(5-7)10-8(12)3-13-11(15-10)19-2/h3,7H,4-5H2,1-2H3,(H,14,16,17)
InChIKeyIKBUIBTXUIKSQF-UHFFFAOYSA-N
XLogP1.28
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine (CID 138053454) is 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine is COc1ncc(Br)c(N2CC(c3n[nH]c(C)n3)C2)n1.
What is the InChIKey of 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine?
The InChIKey is IKBUIBTXUIKSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN6O/c1-6-14-9(17-16-6)7-4-18(5-7)10-8(12)3-13-11(15-10)19-2/h3,7H,4-5H2,1-2H3,(H,14,16,17).
What are the key properties of 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine?
5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine has a molecular weight of 325.17 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)azetidin-1-yl]pyrimidine is sourced from PubChem (CID 138053454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).