2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C25H26F3N5O4 — CID 21114374

About 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114374) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 21114374
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: Cc1cc(F)ccc1-c1nc(OCCN(CCO)CCO)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C25H26F3N5O4/c1-15-13-16(26)5-6-17(15)21-18-14-29-25(36)33(22-19(27)3-2-4-20(22)28)23(18)31-24(30-21)37-12-9-32(7-10-34)8-11-35/h2-6,13,34-35H,7-12,14H2,1H3,(H,29,36)
• InChIKey: ZMIKRTDSJYSRIQ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114374) is 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(OCCN(CCO)CCO)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is ZMIKRTDSJYSRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-15-13-16(26)5-6-17(15)21-18-14-29-25(36)33(22-19(27)3-2-4-20(22)28)23(18)31-24(30-21)37-12-9-32(7-10-34)8-11-35/h2-6,13,34-35H,7-12,14H2,1H3,(H,29,36).

What are the key properties of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 517.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).