2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine

C17H21BrN4O2 — CID 1376777

IUPAC2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cc(OC)c(CN2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C17H21BrN4O2/c1-23-15-11-16(24-2)14(18)10-13(15)12-21-6-8-22(9-7-21)17-19-4-3-5-20-17/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyRHKGKPVWERWNCF-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.58
Rot. Bonds5

About 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine

2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 1376777) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID1376777
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1cc(OC)c(CN2CCN(c3ncccn3)CC2)cc1Br
InChIInChI=1S/C17H21BrN4O2/c1-23-15-11-16(24-2)14(18)10-13(15)12-21-6-8-22(9-7-21)17-19-4-3-5-20-17/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyRHKGKPVWERWNCF-UHFFFAOYSA-N
XLogP2.58
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 8587506
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxypyrimidine
CID 18095536
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672717
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine (CID 1376777) is 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine is COc1cc(OC)c(CN2CCN(c3ncccn3)CC2)cc1Br.
What is the InChIKey of 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is RHKGKPVWERWNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-23-15-11-16(24-2)14(18)10-13(15)12-21-6-8-22(9-7-21)17-19-4-3-5-20-17/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 393.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 1376777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).