3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide

C22H19F2N5O4S — CID 11950623

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2nc(S(C)(=O)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O4S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)34(3,32)33/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyNALQVLFWIFPRCP-UHFFFAOYSA-N
MW487.49 g/mol
LogP2.85
Rot. Bonds4

About 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (PubChem CID 11950623) has the molecular formula C22H19F2N5O4S and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
PubChem CID11950623
Molecular FormulaC22H19F2N5O4S
Molecular Weight487.49 g/mol
Exact Mass487.11
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2nc(S(C)(=O)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O4S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)34(3,32)33/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyNALQVLFWIFPRCP-UHFFFAOYSA-N
XLogP2.85
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[8-(2,6-difluorophenyl)-7-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 11949536
N-(4-methyl-3-(2-(methylsulfonyl)-6-morpholinopyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 90409101
N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
CID 169080959
6-[5-Fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
1-(2,6-difluorophenyl)-5-(4-fluoro-2-methylphenyl)-7-methylsulfonyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 10160942
1-(2,6-difluorophenyl)-5-(4-fluoro-2-methylphenyl)-7-methylsulfanyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 10201990
8-(2,6-Difluorophenyl)-4-(2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10222512
8-(2,6-Dimethylphenyl)-4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10294895
8-(2,6-Difluorophenyl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]amino]-4-(4-fluoro-2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 11238301
N-[4-methyl-3-(1-methyl-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 11489257
3-[8-(2,6-difluorophenyl)-2-(hexahydro-1H-azepin-1-yl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1-methylethyl)benzamide
CID 11613485
3-{8-(2,6-difluorophenyl)-2-[[3-(dimethylamino)propyl](methyl)amino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-4-yl}-N-(4-fluorophenyl)-4-methylbenzamide
CID 11635737

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (CID 11950623) is 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2nc(S(C)(=O)=O)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The InChIKey is NALQVLFWIFPRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(18-15(23)5-4-6-16(18)24)19(14)28-21(27-17)34(3,32)33/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide has a molecular weight of 487.49 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfonyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 11950623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).