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

C16H19BrN4O — CID 1240303

IUPAC2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19BrN4O/c1-22-15-4-3-14(17)11-13(15)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3
InChIKeyPEDXFVUGTVCQDZ-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.57
Rot. Bonds4

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

2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 1240303) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
PubChem CID1240303
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H19BrN4O/c1-22-15-4-3-14(17)11-13(15)12-20-7-9-21(10-8-20)16-18-5-2-6-19-16/h2-6,11H,7-10,12H2,1H3
InChIKeyPEDXFVUGTVCQDZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine (CID 1240303) is 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is COc1ccc(Br)cc1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is PEDXFVUGTVCQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-22-15-4-3-14(17)11-13(15)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-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine?
2-[4-[(5-bromo-2-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-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 1240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).