(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C16H17BrN4O3 — CID 18145986

IUPAC(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3cnccn3)CC2)cc(Br)c1O
InChIInChI=1S/C16H17BrN4O3/c1-24-13-9-11(8-12(17)15(13)22)16(23)21-6-4-20(5-7-21)14-10-18-2-3-19-14/h2-3,8-10,22H,4-7H2,1H3
InChIKeyPPAVLSITMLRTIW-UHFFFAOYSA-N
MW393.24 g/mol
LogP1.92
Rot. Bonds3

About (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 18145986) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID18145986
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(c3cnccn3)CC2)cc(Br)c1O
InChIInChI=1S/C16H17BrN4O3/c1-24-13-9-11(8-12(17)15(13)22)16(23)21-6-4-20(5-7-21)14-10-18-2-3-19-14/h2-3,8-10,22H,4-7H2,1H3
InChIKeyPPAVLSITMLRTIW-UHFFFAOYSA-N
XLogP1.92
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
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3-amino-2-methoxy-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 18145986) is (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(c3cnccn3)CC2)cc(Br)c1O.
What is the InChIKey of (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PPAVLSITMLRTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-24-13-9-11(8-12(17)15(13)22)16(23)21-6-4-20(5-7-21)14-10-18-2-3-19-14/h2-3,8-10,22H,4-7H2,1H3.
What are the key properties of (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 393.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 18145986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).