4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine

C11H14BrN5O — CID 106597003

IUPAC4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine
SMILESCn1cnc(Oc2cc(Br)nc(C(C)(C)C)n2)n1
InChIInChI=1S/C11H14BrN5O/c1-11(2,3)9-14-7(12)5-8(15-9)18-10-13-6-17(4)16-10/h5-6H,1-4H3
InChIKeyOZRWFYDICCKJFS-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.46
Rot. Bonds2

About 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine

4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine (PubChem CID 106597003) has the molecular formula C11H14BrN5O and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine
PubChem CID106597003
Molecular FormulaC11H14BrN5O
Molecular Weight312.17 g/mol
Exact Mass311.04
IUPAC Name4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine
SMILESCn1cnc(Oc2cc(Br)nc(C(C)(C)C)n2)n1
InChIInChI=1S/C11H14BrN5O/c1-11(2,3)9-14-7(12)5-8(15-9)18-10-13-6-17(4)16-10/h5-6H,1-4H3
InChIKeyOZRWFYDICCKJFS-UHFFFAOYSA-N
XLogP2.46
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-6-(5-bromo-2-methylphenoxy)-2-tert-butylpyrimidine
CID 107283694
[2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-4-pyridinyl]methanol
CID 106597594
N-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774851
[6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 106776501
2-methyl-N-[[2-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-4-pyridinyl]methyl]propan-2-amine
CID 106597832
3,5-dibromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridine
CID 106597689
4-bromo-2-tert-butyl-6-(4,4-dimethylcyclohexyl)oxypyrimidine
CID 114340982
2-cyclopropyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propylpyrimidin-4-amine
CID 106598687
2-tert-butyl-6-(1-methylpyrazol-4-yl)oxypyrimidin-4-amine
CID 116794520
5-bromo-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridin-3-amine
CID 106596710
N-[[3-chloro-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106597989
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propylpyrimidin-4-amine
CID 106598602

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine?
The IUPAC name of 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine (CID 106597003) is 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine.
What is the SMILES notation for 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine?
The canonical SMILES for 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine is Cn1cnc(Oc2cc(Br)nc(C(C)(C)C)n2)n1.
What is the InChIKey of 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine?
The InChIKey is OZRWFYDICCKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O/c1-11(2,3)9-14-7(12)5-8(15-9)18-10-13-6-17(4)16-10/h5-6H,1-4H3.
What are the key properties of 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine?
4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine has a molecular weight of 312.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidine is sourced from PubChem (CID 106597003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).