1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

C22H23F2N3O3 — CID 134290798

IUPAC1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(C(C)(C)O)ccc2C)nc1=O
InChIInChI=1S/C22H23F2N3O3/c1-13-5-7-15(22(2,3)29)10-18(13)25-21-26-20(28)19(30-4)12-27(21)11-14-6-8-16(23)17(24)9-14/h5-10,12,29H,11H2,1-4H3,(H,25,26,28)
InChIKeyHTXKJABGKHETNF-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.86
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290798) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290798
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(C(C)(C)O)ccc2C)nc1=O
InChIInChI=1S/C22H23F2N3O3/c1-13-5-7-15(22(2,3)29)10-18(13)25-21-26-20(28)19(30-4)12-27(21)11-14-6-8-16(23)17(24)9-14/h5-10,12,29H,11H2,1-4H3,(H,25,26,28)
InChIKeyHTXKJABGKHETNF-UHFFFAOYSA-N
XLogP3.86
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
1-[(3,4-difluorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-5-methoxypyrimidin-4-one
CID 134291028
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
CID 134290641
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
CID 134290559
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
2-[3-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290526
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3,4-difluorophenyl)methyl]-2-(4-methoxy-2,5-dimethylanilino)-4-oxopyrimidine-5-carboxamide
CID 134291171

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134290798) is 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(C(C)(C)O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is HTXKJABGKHETNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-5-7-15(22(2,3)29)10-18(13)25-21-26-20(28)19(30-4)12-27(21)11-14-6-8-16(23)17(24)9-14/h5-10,12,29H,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 415.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).