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

C24H23F2N5O2S — CID 11950263

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C24H23F2N5O2S/c1-4-10-27-22(32)14-9-8-13(2)15(11-14)19-16-12-28-24(33)31(21(16)30-23(29-19)34-3)20-17(25)6-5-7-18(20)26/h5-9,11H,4,10,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyQBUARLDVKWZFSB-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.95
Rot. Bonds6

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

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (PubChem CID 11950263) has the molecular formula C24H23F2N5O2S and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
PubChem CID11950263
Molecular FormulaC24H23F2N5O2S
Molecular Weight483.54 g/mol
Exact Mass483.15
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C24H23F2N5O2S/c1-4-10-27-22(32)14-9-8-13(2)15(11-14)19-16-12-28-24(33)31(21(16)30-23(29-19)34-3)20-17(25)6-5-7-18(20)26/h5-9,11H,4,10,12H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyQBUARLDVKWZFSB-UHFFFAOYSA-N
XLogP4.95
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.95
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
4-fluoro-N-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145960469
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
2-fluoro-N-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145962583
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
(r)-2-Amino-7-(4-fluoro-2-(6-hydroxypyridin-2-yl)phenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6h)-one
CID 57450694
US9877957, Example 38
CID 118930614
N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
CID 169080959
3-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-4-methyl-N-phenylbenzamide
CID 90456451

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]-4-methyl-N-propylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide (CID 11950263) is 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide is CCCNC(=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]-4-methyl-N-propylbenzamide?
The InChIKey is QBUARLDVKWZFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2S/c1-4-10-27-22(32)14-9-8-13(2)15(11-14)19-16-12-28-24(33)31(21(16)30-23(29-19)34-3)20-17(25)6-5-7-18(20)26/h5-9,11H,4,10,12H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide has a molecular weight of 483.54 g/mol, XLogP of 4.95, 6 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]-4-methyl-N-propylbenzamide is sourced from PubChem (CID 11950263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).