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

C36H40F3N7O3 — CID 145438746

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438746) has the molecular formula C36H40F3N7O3 and a molecular weight of 675.76 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438746
• Molecular Formula: C36H40F3N7O3
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.31
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3C)C4)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C36H40F3N7O3/c1-6-43-14-16-44(17-15-43)21-25-10-11-27(18-29(25)36(37,38)39)41-34-40-20-26-22-45(32-23(2)8-7-9-24(32)3)35(47)46(33(26)42-34)30-13-12-28(48-4)19-31(30)49-5/h7-13,18-20H,6,14-17,21-22H2,1-5H3,(H,40,41,42)
• InChIKey: YSCJVBHQCMERDF-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	7.29
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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438746) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1CCN(Cc2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3C)C4)cc2C(F)(F)F)CC1.

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

The InChIKey is YSCJVBHQCMERDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7O3/c1-6-43-14-16-44(17-15-43)21-25-10-11-27(18-29(25)36(37,38)39)41-34-40-20-26-22-45(32-23(2)8-7-9-24(32)3)35(47)46(33(26)42-34)30-13-12-28(48-4)19-31(30)49-5/h7-13,18-20H,6,14-17,21-22H2,1-5H3,(H,40,41,42).

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 675.76 g/mol, XLogP of 7.29, 9 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-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).