N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide

C29H25F3N6O2 — CID 11949925

About N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide

N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide (PubChem CID 11949925) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide
• PubChem CID: 11949925
• Molecular Formula: C29H25F3N6O2
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C)c(-c3nc(N(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1F
• InChI: InChI=1S/C29H25F3N6O2/c1-15-9-11-18(34-27(39)17-10-8-16(2)23(32)12-17)13-19(15)24-20-14-33-29(40)38(25-21(30)6-5-7-22(25)31)26(20)36-28(35-24)37(3)4/h5-13H,14H2,1-4H3,(H,33,40)(H,34,39)
• InChIKey: RPMQGZRKFFUWEI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide?

The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide (CID 11949925) is N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide.

What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide?

The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(C)c(-c3nc(N(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1F.

What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide?

The InChIKey is RPMQGZRKFFUWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-15-9-11-18(34-27(39)17-10-8-16(2)23(32)12-17)13-19(15)24-20-14-33-29(40)38(25-21(30)6-5-7-22(25)31)26(20)36-28(35-24)37(3)4/h5-13H,14H2,1-4H3,(H,33,40)(H,34,39).

What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide?

N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide has a molecular weight of 546.55 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[8-(2,6-difluorophenyl)-2-(dimethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 11949925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).