5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one

C27H25F2N3O6S — CID 138620848

IUPAC5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
SMILESCOc1cccc(CS(=O)(=O)c2nc(-c3ccc(=O)n(Cc4ccc(OC)c(OC)c4)c3)cc(C(F)F)n2)c1
InChIInChI=1S/C27H25F2N3O6S/c1-36-20-6-4-5-18(11-20)16-39(34,35)27-30-21(13-22(31-27)26(28)29)19-8-10-25(33)32(15-19)14-17-7-9-23(37-2)24(12-17)38-3/h4-13,15,26H,14,16H2,1-3H3
InChIKeyDYSLODPRGGAVLA-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.29
Rot. Bonds10

About 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one

5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one (PubChem CID 138620848) has the molecular formula C27H25F2N3O6S and a molecular weight of 557.58 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
PubChem CID138620848
Molecular FormulaC27H25F2N3O6S
Molecular Weight557.58 g/mol
Exact Mass557.14
IUPAC Name5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
SMILESCOc1cccc(CS(=O)(=O)c2nc(-c3ccc(=O)n(Cc4ccc(OC)c(OC)c4)c3)cc(C(F)F)n2)c1
InChIInChI=1S/C27H25F2N3O6S/c1-36-20-6-4-5-18(11-20)16-39(34,35)27-30-21(13-22(31-27)26(28)29)19-8-10-25(33)32(15-19)14-17-7-9-23(37-2)24(12-17)38-3/h4-13,15,26H,14,16H2,1-3H3
InChIKeyDYSLODPRGGAVLA-UHFFFAOYSA-N
XLogP4.29
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[6-(difluoromethyl)-2-(4-oxoundecylsulfinyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;5-[6-(difluoromethyl)-2-(4-oxoundecylsulfonyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 161265875
1-[(3,4-dimethoxyphenyl)methyl]-5-[6-methyl-2-(2,2,2-trifluoroethylsulfonyl)pyrimidin-4-yl]pyridin-2-one
CID 134201822
5-[2-butylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 134202172
1-[(3,4-dimethoxyphenyl)methyl]-5-[6-(2-fluorophenyl)-2-(3-phenyl-3-phenylmethoxypropyl)sulfonylpyrimidin-4-yl]pyridin-2-one
CID 138620797
1-[(3,4-dimethoxyphenyl)methyl]-5-[5-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 145445140
5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
CID 134202055
4-bromobut-1-yne;5-[2-but-3-ynylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one;1-[(3,4-dimethoxyphenyl)methyl]-5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridin-2-one
CID 161411079
2-(difluoromethyl)-7-[(3-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine
CID 95857740
5-[6-(difluoromethyl)-2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanylpyrimidin-4-yl]-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
CID 145445118
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-[(Z)-ethylidene-(3-phenyl-3-phenylmethoxypropyl)-λ4-sulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 162620686
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(tetrazol-2-ylmethylsulfinyl)-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202061
5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 69444298

Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The IUPAC name of 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one (CID 138620848) is 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one is COc1cccc(CS(=O)(=O)c2nc(-c3ccc(=O)n(Cc4ccc(OC)c(OC)c4)c3)cc(C(F)F)n2)c1.
What is the InChIKey of 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
The InChIKey is DYSLODPRGGAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O6S/c1-36-20-6-4-5-18(11-20)16-39(34,35)27-30-21(13-22(31-27)26(28)29)19-8-10-25(33)32(15-19)14-17-7-9-23(37-2)24(12-17)38-3/h4-13,15,26H,14,16H2,1-3H3.
What are the key properties of 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one?
5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one has a molecular weight of 557.58 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethyl)-2-[(3-methoxyphenyl)methylsulfonyl]pyrimidin-4-yl]-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 138620848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).