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

C22H19F2N5O2S — CID 11950624

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O2S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(19(14)28-21(27-17)32-3)18-15(23)5-4-6-16(18)24/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyKVWKKHQQXUEUNI-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.17
Rot. Bonds4

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

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (PubChem CID 11950624) has the molecular formula C22H19F2N5O2S and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
PubChem CID11950624
Molecular FormulaC22H19F2N5O2S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C22H19F2N5O2S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(19(14)28-21(27-17)32-3)18-15(23)5-4-6-16(18)24/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31)
InChIKeyKVWKKHQQXUEUNI-UHFFFAOYSA-N
XLogP4.17
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[3-(difluoromethyl)phenyl]-3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylbenzamide
CID 117609639
N-[3-[8-(2,6-difluorophenyl)-2-[(4-fluoro-3-methylbenzoyl)-piperidin-4-ylamino]-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylphenyl]-4-fluoro-3-methylbenzamide
CID 44529354
N-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperidin-4-yl]-3-methylbenzamide
CID 145960506
N-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperidin-4-yl]-4-methylbenzamide
CID 145961837
8-(2,6-Difluoro-phenyl)-4-(4-fluoro-2-methyl-phenyl)-2-(3-(2-oxo-pyrrolidin-1-yl)-propylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 44536120
US9877957, Example 38
CID 118930614
3-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-4-methyl-N-phenylbenzamide
CID 90456451
2,5-dimethyl-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}benzamide
CID 91631481
8-(2,6-Difluorophenyl)-2-methylsulfanyl-4-phenyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 10293393
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[3-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)phenyl]methyl]pyridine-3-carboxamide
CID 59362589
(3R,4R)-2,3-bis(4-fluorophenyl)-N-(6-methyl-2-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118560944

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide (CID 11950624) is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-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-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
The InChIKey is KVWKKHQQXUEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2S/c1-11-7-8-12(20(30)25-2)9-13(11)17-14-10-26-22(31)29(19(14)28-21(27-17)32-3)18-15(23)5-4-6-16(18)24/h4-9H,10H2,1-3H3,(H,25,30)(H,26,31).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide has a molecular weight of 455.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 11950624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).