1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one

C22H21F2N3O3 — CID 134290887

IUPAC1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(C)c(F)c(F)c2)c(Nc2cc3c(cc2C)COC3)nc1=O
InChIInChI=1S/C22H21F2N3O3/c1-12-5-15-10-30-11-16(15)7-18(12)25-22-26-21(28)19(29-3)9-27(22)8-14-4-13(2)20(24)17(23)6-14/h4-7,9H,8,10-11H2,1-3H3,(H,25,26,28)
InChIKeyBDSZPMNZIULVCK-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.97
Rot. Bonds5

About 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one

1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one (PubChem CID 134290887) has the molecular formula C22H21F2N3O3 and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
PubChem CID134290887
Molecular FormulaC22H21F2N3O3
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Name1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(C)c(F)c(F)c2)c(Nc2cc3c(cc2C)COC3)nc1=O
InChIInChI=1S/C22H21F2N3O3/c1-12-5-15-10-30-11-16(15)7-18(12)25-22-26-21(28)19(29-3)9-27(22)8-14-4-13(2)20(24)17(23)6-14/h4-7,9H,8,10-11H2,1-3H3,(H,25,26,28)
InChIKeyBDSZPMNZIULVCK-UHFFFAOYSA-N
XLogP3.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
CID 134290941
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 160805430
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 166805151
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one (CID 134290887) is 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one is COc1cn(Cc2cc(C)c(F)c(F)c2)c(Nc2cc3c(cc2C)COC3)nc1=O.
What is the InChIKey of 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
The InChIKey is BDSZPMNZIULVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3/c1-12-5-15-10-30-11-16(15)7-18(12)25-22-26-21(28)19(29-3)9-27(22)8-14-4-13(2)20(24)17(23)6-14/h4-7,9H,8,10-11H2,1-3H3,(H,25,26,28).
What are the key properties of 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one?
1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one has a molecular weight of 413.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluoro-5-methylphenyl)methyl]-5-methoxy-2-[(6-methyl-1,3-dihydro-2-benzofuran-5-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134290887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).