1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one

C21H21F2N3O4S — CID 134290641

IUPAC1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(S(C)(=O)=O)cc(C)c2C)nc1=O
InChIInChI=1S/C21H21F2N3O4S/c1-12-7-15(31(4,28)29)9-18(13(12)2)24-21-25-20(27)19(30-3)11-26(21)10-14-5-6-16(22)17(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyNVRZLOSWSPHVSW-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.34
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290641) has the molecular formula C21H21F2N3O4S and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290641
Molecular FormulaC21H21F2N3O4S
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(S(C)(=O)=O)cc(C)c2C)nc1=O
InChIInChI=1S/C21H21F2N3O4S/c1-12-7-15(31(4,28)29)9-18(13(12)2)24-21-25-20(27)19(30-3)11-26(21)10-14-5-6-16(22)17(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27)
InChIKeyNVRZLOSWSPHVSW-UHFFFAOYSA-N
XLogP3.34
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
2-[3-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290526
1-[(3,4-difluorophenyl)methyl]-2-[5-(2-hydroxypropan-2-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290798
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-[(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-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
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-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one (CID 134290641) is 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(S(C)(=O)=O)cc(C)c2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is NVRZLOSWSPHVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S/c1-12-7-15(31(4,28)29)9-18(13(12)2)24-21-25-20(27)19(30-3)11-26(21)10-14-5-6-16(22)17(23)8-14/h5-9,11H,10H2,1-4H3,(H,24,25,27).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 449.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-2-(2,3-dimethyl-5-methylsulfonylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).