4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

C17H19BrN4O3 — CID 166601593

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(c3ncc(Br)c(OC)n3)CC2=O)c1
InChIInChI=1S/C17H19BrN4O3/c1-24-13-5-3-4-12(8-13)10-21-6-7-22(11-15(21)23)17-19-9-14(18)16(20-17)25-2/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeySOQYIDRUEBPILP-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.11
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 166601593) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID166601593
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(c3ncc(Br)c(OC)n3)CC2=O)c1
InChIInChI=1S/C17H19BrN4O3/c1-24-13-5-3-4-12(8-13)10-21-6-7-22(11-15(21)23)17-19-9-14(18)16(20-17)25-2/h3-5,8-9H,6-7,10-11H2,1-2H3
InChIKeySOQYIDRUEBPILP-UHFFFAOYSA-N
XLogP2.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 39773361
1-[(3-methoxyphenyl)methyl]-4-(7-methylpurin-2-yl)piperazin-2-one
CID 157019296
1-[(3-methoxyphenyl)methyl]-4-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
CID 31074075
1-[(4-methoxyphenyl)methyl]-4-(5-methoxypyrimidin-2-yl)piperazin-2-one
CID 70726206
1-[(3-methoxyphenyl)methyl]-4-(2-propan-2-ylpyrimidin-4-yl)piperazin-2-one
CID 165433319
2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]pyridine-3-carbonitrile
CID 171335654
1-[(3-methoxyphenyl)methyl]-4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one
CID 165435293
2-[(3-methoxyphenyl)methyl]-8-(5-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 70733639
1-[(4-methoxyphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
CID 39834353
4-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56896768
4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-2-one
CID 103726622
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 166601593) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2CCN(c3ncc(Br)c(OC)n3)CC2=O)c1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is SOQYIDRUEBPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-24-13-5-3-4-12(8-13)10-21-6-7-22(11-15(21)23)17-19-9-14(18)16(20-17)25-2/h3-5,8-9H,6-7,10-11H2,1-2H3.
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 407.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 166601593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).