1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one

C18H14F4N4O2 — CID 134290902

IUPAC1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)nc1F
InChIInChI=1S/C18H14F4N4O2/c1-9-14(6-15(28-2)16(22)23-9)24-18-25-17(27)13(21)8-26(18)7-10-3-11(19)5-12(20)4-10/h3-6,8H,7H2,1-2H3,(H,24,25,27)
InChIKeyXXZATLFNRXBSSS-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.30
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one (PubChem CID 134290902) has the molecular formula C18H14F4N4O2 and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
PubChem CID134290902
Molecular FormulaC18H14F4N4O2
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)nc1F
InChIInChI=1S/C18H14F4N4O2/c1-9-14(6-15(28-2)16(22)23-9)24-18-25-17(27)13(21)8-26(18)7-10-3-11(19)5-12(20)4-10/h3-6,8H,7H2,1-2H3,(H,24,25,27)
InChIKeyXXZATLFNRXBSSS-UHFFFAOYSA-N
XLogP3.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291159
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290932
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291707
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[5-(hydroxymethyl)-2-methylanilino]pyrimidin-4-one
CID 134291051
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one (CID 134290902) is 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one is COc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)cc(F)c2)c(C)nc1F.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
The InChIKey is XXZATLFNRXBSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2/c1-9-14(6-15(28-2)16(22)23-9)24-18-25-17(27)13(21)8-26(18)7-10-3-11(19)5-12(20)4-10/h3-6,8H,7H2,1-2H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one has a molecular weight of 394.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).