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

C33H34F3N7O3 — CID 145438704

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

1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438704) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438704
• Molecular Formula: C33H34F3N7O3
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.27
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3ccccc3C)Cc3cnc(Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
• InChI: InChI=1S/C33H34F3N7O3/c1-21-7-5-6-8-27(21)42-20-22-19-37-31(39-30(22)43(32(42)44)28-10-9-26(45-3)18-29(28)46-4)38-24-15-23(33(34,35)36)16-25(17-24)41-13-11-40(2)12-14-41/h5-10,15-19H,11-14,20H2,1-4H3,(H,37,38,39)
• InChIKey: LGAGQILCLBXNIL-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	6.59
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-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438704) is 1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3ccccc3C)Cc3cnc(Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.

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

The InChIKey is LGAGQILCLBXNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O3/c1-21-7-5-6-8-27(21)42-20-22-19-37-31(39-30(22)43(32(42)44)28-10-9-26(45-3)18-29(28)46-4)38-24-15-23(33(34,35)36)16-25(17-24)41-13-11-40(2)12-14-41/h5-10,15-19H,11-14,20H2,1-4H3,(H,37,38,39).

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

1-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 633.68 g/mol, XLogP of 6.59, 7 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-methylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).