4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

C16H19BrN4O2 — CID 1376210

IUPAC4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O
InChIInChI=1S/C16H19BrN4O2/c1-23-14-10-13(17)9-12(15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3
InChIKeyBOYYZPFWQQQUAH-UHFFFAOYSA-N
MW379.26 g/mol
LogP2.28
Rot. Bonds4

About 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 1376210) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID1376210
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCOc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O
InChIInChI=1S/C16H19BrN4O2/c1-23-14-10-13(17)9-12(15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3
InChIKeyBOYYZPFWQQQUAH-UHFFFAOYSA-N
XLogP2.28
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (CID 1376210) is 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is COc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is BOYYZPFWQQQUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c1-23-14-10-13(17)9-12(15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3.
What are the key properties of 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 379.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 1376210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).