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

C33H33F3N6O4 — CID 145438732

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438732) has the molecular formula C33H33F3N6O4 and a molecular weight of 634.66 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-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-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438732
• Molecular Formula: C33H33F3N6O4
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.25
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)nc32)c(OC)c1
• InChI: InChI=1S/C33H33F3N6O4/c1-20-6-5-7-21(2)29(20)41-19-22-18-37-31(39-30(22)42(32(41)43)27-11-9-24(44-3)17-28(27)45-4)38-23-8-10-26(25(16-23)33(34,35)36)40-12-14-46-15-13-40/h5-11,16-18H,12-15,19H2,1-4H3,(H,37,38,39)
• InChIKey: MHZLSLJVLBFETQ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 92.29 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	634.66
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-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-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438732) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)nc32)c(OC)c1.

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

The InChIKey is MHZLSLJVLBFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O4/c1-20-6-5-7-21(2)29(20)41-19-22-18-37-31(39-30(22)42(32(41)43)27-11-9-24(44-3)17-28(27)45-4)38-23-8-10-26(25(16-23)33(34,35)36)40-12-14-46-15-13-40/h5-11,16-18H,12-15,19H2,1-4H3,(H,37,38,39).

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 634.66 g/mol, XLogP of 6.99, 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-(2,6-dimethylphenyl)-7-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).