2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine

C17H20ClFN4O — CID 56706034

IUPAC2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine
SMILESCOc1ccc(Cl)c(CN2CCN(c3nccnc3C)CC2)c1F
InChIInChI=1S/C17H20ClFN4O/c1-12-17(21-6-5-20-12)23-9-7-22(8-10-23)11-13-14(18)3-4-15(24-2)16(13)19/h3-6H,7-11H2,1-2H3
InChIKeyLJTGWFDOSBWCEI-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine

2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine (PubChem CID 56706034) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine.

Molecular Properties

Compound Name2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine
PubChem CID56706034
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine
SMILESCOc1ccc(Cl)c(CN2CCN(c3nccnc3C)CC2)c1F
InChIInChI=1S/C17H20ClFN4O/c1-12-17(21-6-5-20-12)23-9-7-22(8-10-23)11-13-14(18)3-4-15(24-2)16(13)19/h3-6H,7-11H2,1-2H3
InChIKeyLJTGWFDOSBWCEI-UHFFFAOYSA-N
XLogP2.91
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine?
The IUPAC name of 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine (CID 56706034) is 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine.
What is the SMILES notation for 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine?
The canonical SMILES for 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine is COc1ccc(Cl)c(CN2CCN(c3nccnc3C)CC2)c1F.
What is the InChIKey of 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine?
The InChIKey is LJTGWFDOSBWCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-12-17(21-6-5-20-12)23-9-7-22(8-10-23)11-13-14(18)3-4-15(24-2)16(13)19/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine?
2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine has a molecular weight of 350.83 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrazine is sourced from PubChem (CID 56706034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).