5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

C11H14BrF3N4O — CID 103738856

IUPAC5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCOc1nc(N2CCN(CC(F)(F)F)CC2)ncc1Br
InChIInChI=1S/C11H14BrF3N4O/c1-20-9-8(12)6-16-10(17-9)19-4-2-18(3-5-19)7-11(13,14)15/h6H,2-5,7H2,1H3
InChIKeyXROHQSTUMGWOJX-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.93
Rot. Bonds3

About 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine

5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (PubChem CID 103738856) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
PubChem CID103738856
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
SMILESCOc1nc(N2CCN(CC(F)(F)F)CC2)ncc1Br
InChIInChI=1S/C11H14BrF3N4O/c1-20-9-8(12)6-16-10(17-9)19-4-2-18(3-5-19)7-11(13,14)15/h6H,2-5,7H2,1H3
InChIKeyXROHQSTUMGWOJX-UHFFFAOYSA-N
XLogP1.93
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 106997344
2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 113253598
5-bromo-4-methoxy-2-[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]pyrimidine
CID 133418932
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
4-(5-bromo-4-methoxypyrimidin-2-yl)-N,N'-dimethylpiperazine-1-carboximidamide
CID 109459862
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 106998160
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 103745953
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-cyclopropylethyl)-N'-methylpiperazine-1-carboximidamide
CID 109459806
4-(5-bromo-4-methoxypyrimidin-2-yl)-N-(2-methoxy-2-methylpropyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109459473
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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine (CID 103738856) is 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is COc1nc(N2CCN(CC(F)(F)F)CC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
The InChIKey is XROHQSTUMGWOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c1-20-9-8(12)6-16-10(17-9)19-4-2-18(3-5-19)7-11(13,14)15/h6H,2-5,7H2,1H3.
What are the key properties of 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine?
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine has a molecular weight of 355.16 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 103738856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).