1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one

C20H18F3N3O — CID 134291782

IUPAC1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCCc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C20H18F3N3O/c1-3-13-4-5-18(12(2)6-13)24-20-25-19(27)17(23)11-26(20)10-14-7-15(21)9-16(22)8-14/h4-9,11H,3,10H2,1-2H3,(H,24,25,27)
InChIKeyAORWHQRODRUTTP-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.32
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one (PubChem CID 134291782) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one
PubChem CID134291782
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one
SMILESCCc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C20H18F3N3O/c1-3-13-4-5-18(12(2)6-13)24-20-25-19(27)17(23)11-26(20)10-14-7-15(21)9-16(22)8-14/h4-9,11H,3,10H2,1-2H3,(H,24,25,27)
InChIKeyAORWHQRODRUTTP-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one (CID 134291782) is 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one is CCc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one?
The InChIKey is AORWHQRODRUTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-3-13-4-5-18(12(2)6-13)24-20-25-19(27)17(23)11-26(20)10-14-7-15(21)9-16(22)8-14/h4-9,11H,3,10H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one has a molecular weight of 373.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-2-(4-ethyl-2-methylanilino)-5-fluoropyrimidin-4-one is sourced from PubChem (CID 134291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).