1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C36H39F3N6O3 — CID 161236233

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 161236233) has the molecular formula C36H39F3N6O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 161236233
• Molecular Formula: C36H39F3N6O3
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.30
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
• InChI: InChI=1S/C36H39F3N6O3/c1-23-7-6-8-24(2)33(23)44-22-27-20-40-32(41-34(27)45(35(44)46)30-10-9-29(47-4)19-31(30)48-5)18-25-15-26(17-28(16-25)36(37,38)39)21-43-13-11-42(3)12-14-43/h6-10,15-17,19-20H,11-14,18,21-22H2,1-5H3
• InChIKey: UZKFUYRMARJSBU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 74.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 161236233) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.

What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UZKFUYRMARJSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O3/c1-23-7-6-8-24(2)33(23)44-22-27-20-40-32(41-34(27)45(35(44)46)30-10-9-29(47-4)19-31(30)48-5)18-25-15-26(17-28(16-25)36(37,38)39)21-43-13-11-42(3)12-14-43/h6-10,15-17,19-20H,11-14,18,21-22H2,1-5H3.

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 660.74 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 161236233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).