5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C18H12F5N3O2 — CID 134290240

IUPAC5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(F)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C18H12F5N3O2/c1-28-10-2-3-11(19)15(6-10)24-18-25-17(27)14(22)8-26(18)7-9-4-12(20)16(23)13(21)5-9/h2-6,8H,7H2,1H3,(H,24,25,27)
InChIKeySRTITJZGFIOWSA-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.74
Rot. Bonds5

About 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134290240) has the molecular formula C18H12F5N3O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134290240
Molecular FormulaC18H12F5N3O2
Molecular Weight397.30 g/mol
Exact Mass397.08
IUPAC Name5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1ccc(F)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C18H12F5N3O2/c1-28-10-2-3-11(19)15(6-10)24-18-25-17(27)14(22)8-26(18)7-9-4-12(20)16(23)13(21)5-9/h2-6,8H,7H2,1H3,(H,24,25,27)
InChIKeySRTITJZGFIOWSA-UHFFFAOYSA-N
XLogP3.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134290240) is 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1ccc(F)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is SRTITJZGFIOWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O2/c1-28-10-2-3-11(19)15(6-10)24-18-25-17(27)14(22)8-26(18)7-9-4-12(20)16(23)13(21)5-9/h2-6,8H,7H2,1H3,(H,24,25,27).
What are the key properties of 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 397.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-fluoro-5-methoxyanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).