3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine

C13H22BrN5O — CID 106997344

IUPAC3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
SMILESCOc1nc(N2CCN(CC(C)CN)CC2)ncc1Br
InChIInChI=1S/C13H22BrN5O/c1-10(7-15)9-18-3-5-19(6-4-18)13-16-8-11(14)12(17-13)20-2/h8,10H,3-7,9,15H2,1-2H3
InChIKeyFHGOCFIFDXLPOQ-UHFFFAOYSA-N
MW344.26 g/mol
LogP0.96
Rot. Bonds5

About 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine

3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine (PubChem CID 106997344) has the molecular formula C13H22BrN5O and a molecular weight of 344.26 g/mol. Its IUPAC name is 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
PubChem CID106997344
Molecular FormulaC13H22BrN5O
Molecular Weight344.26 g/mol
Exact Mass343.10
IUPAC Name3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine
SMILESCOc1nc(N2CCN(CC(C)CN)CC2)ncc1Br
InChIInChI=1S/C13H22BrN5O/c1-10(7-15)9-18-3-5-19(6-4-18)13-16-8-11(14)12(17-13)20-2/h8,10H,3-7,9,15H2,1-2H3
InChIKeyFHGOCFIFDXLPOQ-UHFFFAOYSA-N
XLogP0.96
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 106997338
3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 114868973
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
5-bromo-4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103746059
2-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 113253598
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 106998160
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
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
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
CID 106998896
[1-(5-bromo-4-methoxypyrimidin-2-yl)imidazol-2-yl]methanamine
CID 106999696

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine?
The IUPAC name of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine (CID 106997344) is 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine is COc1nc(N2CCN(CC(C)CN)CC2)ncc1Br.
What is the InChIKey of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine?
The InChIKey is FHGOCFIFDXLPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5O/c1-10(7-15)9-18-3-5-19(6-4-18)13-16-8-11(14)12(17-13)20-2/h8,10H,3-7,9,15H2,1-2H3.
What are the key properties of 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine?
3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine has a molecular weight of 344.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 106997344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).