5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine

C14H14BrF3N6O — CID 133418932

IUPAC5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine
SMILESCOc1nc(N2CCN(c3ccc(C(F)(F)F)nn3)CC2)ncc1Br
InChIInChI=1S/C14H14BrF3N6O/c1-25-12-9(15)8-19-13(20-12)24-6-4-23(5-7-24)11-3-2-10(21-22-11)14(16,17)18/h2-3,8H,4-7H2,1H3
InChIKeyYDXCNGHVMOUQRI-UHFFFAOYSA-N
MW419.21 g/mol
LogP2.38
Rot. Bonds3

About 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine

5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine (PubChem CID 133418932) has the molecular formula C14H14BrF3N6O and a molecular weight of 419.21 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine
PubChem CID133418932
Molecular FormulaC14H14BrF3N6O
Molecular Weight419.21 g/mol
Exact Mass418.04
IUPAC Name5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine
SMILESCOc1nc(N2CCN(c3ccc(C(F)(F)F)nn3)CC2)ncc1Br
InChIInChI=1S/C14H14BrF3N6O/c1-25-12-9(15)8-19-13(20-12)24-6-4-23(5-7-24)11-3-2-10(21-22-11)14(16,17)18/h2-3,8H,4-7H2,1H3
InChIKeyYDXCNGHVMOUQRI-UHFFFAOYSA-N
XLogP2.38
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.21
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 103745953
5-bromo-4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103746059
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 106997344
5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
CID 133344618
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
CID 106998896
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 106998160
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171334016
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine (CID 133418932) is 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine is COc1nc(N2CCN(c3ccc(C(F)(F)F)nn3)CC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine?
The InChIKey is YDXCNGHVMOUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N6O/c1-25-12-9(15)8-19-13(20-12)24-6-4-23(5-7-24)11-3-2-10(21-22-11)14(16,17)18/h2-3,8H,4-7H2,1H3.
What are the key properties of 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine?
5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine has a molecular weight of 419.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 133418932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).