2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one

C25H21FN2O2 — CID 68837060

IUPAC2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one
SMILESCn1c(Cc2ccccc2)ncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O
InChIInChI=1S/C25H21FN2O2/c1-28-24(14-18-8-4-2-5-9-18)27-16-21(25(28)29)20-12-13-23(22(26)15-20)30-17-19-10-6-3-7-11-19/h2-13,15-16H,14,17H2,1H3
InChIKeyZNGKJKISUZLYCA-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.76
Rot. Bonds6

About 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one

2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 68837060) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID68837060
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one
SMILESCn1c(Cc2ccccc2)ncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O
InChIInChI=1S/C25H21FN2O2/c1-28-24(14-18-8-4-2-5-9-18)27-16-21(25(28)29)20-12-13-23(22(26)15-20)30-17-19-10-6-3-7-11-19/h2-13,15-16H,14,17H2,1H3
InChIKeyZNGKJKISUZLYCA-UHFFFAOYSA-N
XLogP4.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one (CID 68837060) is 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one is Cn1c(Cc2ccccc2)ncc(-c2ccc(OCc3ccccc3)c(F)c2)c1=O.
What is the InChIKey of 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is ZNGKJKISUZLYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-28-24(14-18-8-4-2-5-9-18)27-16-21(25(28)29)20-12-13-23(22(26)15-20)30-17-19-10-6-3-7-11-19/h2-13,15-16H,14,17H2,1H3.
What are the key properties of 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one?
2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 400.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 68837060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).