2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one

C22H24FN3O2 — CID 145174272

IUPAC2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1ccccc1CNc1nc(=O)c(OC)cn1Cc1ccc(F)c(C)c1
InChIInChI=1S/C22H24FN3O2/c1-4-17-7-5-6-8-18(17)12-24-22-25-21(27)20(28-3)14-26(22)13-16-9-10-19(23)15(2)11-16/h5-11,14H,4,12-13H2,1-3H3,(H,24,25,27)
InChIKeyYOORVUZZFAIUFB-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.92
Rot. Bonds7

About 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one

2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 145174272) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID145174272
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCCc1ccccc1CNc1nc(=O)c(OC)cn1Cc1ccc(F)c(C)c1
InChIInChI=1S/C22H24FN3O2/c1-4-17-7-5-6-8-18(17)12-24-22-25-21(27)20(28-3)14-26(22)13-16-9-10-19(23)15(2)11-16/h5-11,14H,4,12-13H2,1-3H3,(H,24,25,27)
InChIKeyYOORVUZZFAIUFB-UHFFFAOYSA-N
XLogP3.92
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one (CID 145174272) is 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one is CCc1ccccc1CNc1nc(=O)c(OC)cn1Cc1ccc(F)c(C)c1.
What is the InChIKey of 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is YOORVUZZFAIUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-4-17-7-5-6-8-18(17)12-24-22-25-21(27)20(28-3)14-26(22)13-16-9-10-19(23)15(2)11-16/h5-11,14H,4,12-13H2,1-3H3,(H,24,25,27).
What are the key properties of 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 381.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methylamino]-1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 145174272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).