2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone

C12H18BrN5O2 — CID 106998065

IUPAC2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone
SMILESCOc1nc(N(C)CC(=O)N2CCNCC2)ncc1Br
InChIInChI=1S/C12H18BrN5O2/c1-17(8-10(19)18-5-3-14-4-6-18)12-15-7-9(13)11(16-12)20-2/h7,14H,3-6,8H2,1-2H3
InChIKeyCUNYTLPPCSCHDC-UHFFFAOYSA-N
MW344.21 g/mol
LogP0.12
Rot. Bonds4

About 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone

2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone (PubChem CID 106998065) has the molecular formula C12H18BrN5O2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone
PubChem CID106998065
Molecular FormulaC12H18BrN5O2
Molecular Weight344.21 g/mol
Exact Mass343.06
IUPAC Name2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone
SMILESCOc1nc(N(C)CC(=O)N2CCNCC2)ncc1Br
InChIInChI=1S/C12H18BrN5O2/c1-17(8-10(19)18-5-3-14-4-6-18)12-15-7-9(13)11(16-12)20-2/h7,14H,3-6,8H2,1-2H3
InChIKeyCUNYTLPPCSCHDC-UHFFFAOYSA-N
XLogP0.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone
CID 54904291
5-bromo-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)pyrimidin-2-amine
CID 106998130
2-(4-methoxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 55211427
5-methoxy-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one
CID 136977630
1-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-2-methylpropan-2-ol
CID 103872979
3-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrazin-2-one
CID 114570905
2-[(1-ethylimidazol-2-yl)-methylamino]-1-piperazin-1-ylethanone
CID 62137503
2-bromo-5-methoxy-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454534
2-[methyl-(6-propan-2-ylpyrimidin-4-yl)amino]-1-piperazin-1-ylethanone
CID 61241523
2-(4-hydroxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 39256203
2-[(5-aminopyrimidin-2-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438253
2-(dimethylamino)-1-piperazin-1-ylethanone
CID 16770302

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone (CID 106998065) is 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone is COc1nc(N(C)CC(=O)N2CCNCC2)ncc1Br.
What is the InChIKey of 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone?
The InChIKey is CUNYTLPPCSCHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O2/c1-17(8-10(19)18-5-3-14-4-6-18)12-15-7-9(13)11(16-12)20-2/h7,14H,3-6,8H2,1-2H3.
What are the key properties of 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone?
2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone has a molecular weight of 344.21 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-methoxypyrimidin-2-yl)-methylamino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 106998065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).