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

C35H38F3N7O3 — CID 145438758

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438758) has the molecular formula C35H38F3N7O3 and a molecular weight of 661.73 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438758
• Molecular Formula: C35H38F3N7O3
• Molecular Weight: 661.73 g/mol
• Exact Mass: 661.30
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
• InChI: InChI=1S/C35H38F3N7O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41)
• InChIKey: MWKONIZQVNPSNK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.73
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)anilino]-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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438758) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-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)anilino]-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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is MWKONIZQVNPSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41).

What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 661.73 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).