1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one

C21H21F2N3O2 — CID 134290322

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(C)cc2C)nc1=O
InChIInChI=1S/C21H21F2N3O2/c1-12-5-14(3)18(6-13(12)2)24-21-25-20(27)19(28-4)11-26(21)10-15-7-16(22)9-17(23)8-15/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyJHPMTXGCBIIXJL-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.25
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one (PubChem CID 134290322) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
PubChem CID134290322
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(C)cc2C)nc1=O
InChIInChI=1S/C21H21F2N3O2/c1-12-5-14(3)18(6-13(12)2)24-21-25-20(27)19(28-4)11-26(21)10-15-7-16(22)9-17(23)8-15/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyJHPMTXGCBIIXJL-UHFFFAOYSA-N
XLogP4.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one (CID 134290322) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(C)cc2C)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
The InChIKey is JHPMTXGCBIIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-12-5-14(3)18(6-13(12)2)24-21-25-20(27)19(28-4)11-26(21)10-15-7-16(22)9-17(23)8-15/h5-9,11H,10H2,1-4H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one has a molecular weight of 385.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).