8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C29H25F2N5OS — CID 143302559

About 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 143302559) has the molecular formula C29H25F2N5OS and a molecular weight of 529.62 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 143302559
• Molecular Formula: C29H25F2N5OS
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: C=C(Nc1ccc(C)cc1)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
• InChI: InChI=1S/C29H25F2N5OS/c1-16-8-12-20(13-9-16)33-18(3)19-11-10-17(2)21(14-19)25-22-15-32-29(37)36(27(22)35-28(34-25)38-4)26-23(30)6-5-7-24(26)31/h5-14,33H,3,15H2,1-2,4H3,(H,32,37)
• InChIKey: NVCNNVGDMYVEBQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 143302559) is 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C=C(Nc1ccc(C)cc1)c1ccc(C)c(-c2nc(SC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.

What is the InChIKey of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is NVCNNVGDMYVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5OS/c1-16-8-12-20(13-9-16)33-18(3)19-11-10-17(2)21(14-19)25-22-15-32-29(37)36(27(22)35-28(34-25)38-4)26-23(30)6-5-7-24(26)31/h5-14,33H,3,15H2,1-2,4H3,(H,32,37).

What are the key properties of 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 529.62 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-difluorophenyl)-4-[2-methyl-5-[1-(4-methylanilino)ethenyl]phenyl]-2-methylsulfanyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 143302559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).