2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine

C16H19BrN4O — CID 3756796

IUPAC2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C16H19BrN4O/c1-22-15-4-3-13(11-14(15)17)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3
InChIKeyFNXSEXUJGIIPJB-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 3756796) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID3756796
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C16H19BrN4O/c1-22-15-4-3-13(11-14(15)17)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3
InChIKeyFNXSEXUJGIIPJB-UHFFFAOYSA-N
XLogP2.57
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 1376777
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
CID 6456105
2-[2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131938428
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
2-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 69189905
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (CID 3756796) is 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is COc1ccc(CN2CCN(c3ncccn3)CC2)cc1Br.
What is the InChIKey of 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is FNXSEXUJGIIPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-22-15-4-3-13(11-14(15)17)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 363.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 3756796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).