6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one

C18H14BrFN2O2 — CID 146162836

IUPAC6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one
SMILESCn1c(C(O)c2ccc(Br)cc2)cnc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H14BrFN2O2/c1-22-15(17(23)12-2-6-13(19)7-3-12)10-21-16(18(22)24)11-4-8-14(20)9-5-11/h2-10,17,23H,1H3
InChIKeyZIHLSQRFJIAGEQ-UHFFFAOYSA-N
MW389.22 g/mol
LogP3.43
Rot. Bonds3

About 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one

6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one (PubChem CID 146162836) has the molecular formula C18H14BrFN2O2 and a molecular weight of 389.22 g/mol. Its IUPAC name is 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one
PubChem CID146162836
Molecular FormulaC18H14BrFN2O2
Molecular Weight389.22 g/mol
Exact Mass388.02
IUPAC Name6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one
SMILESCn1c(C(O)c2ccc(Br)cc2)cnc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H14BrFN2O2/c1-22-15(17(23)12-2-6-13(19)7-3-12)10-21-16(18(22)24)11-4-8-14(20)9-5-11/h2-10,17,23H,1H3
InChIKeyZIHLSQRFJIAGEQ-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one?
The IUPAC name of 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one (CID 146162836) is 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one is Cn1c(C(O)c2ccc(Br)cc2)cnc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one?
The InChIKey is ZIHLSQRFJIAGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2/c1-22-15(17(23)12-2-6-13(19)7-3-12)10-21-16(18(22)24)11-4-8-14(20)9-5-11/h2-10,17,23H,1H3.
What are the key properties of 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one?
6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one has a molecular weight of 389.22 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)-hydroxymethyl]-3-(4-fluorophenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 146162836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).