3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline

C62H58F10N14O5 — CID 158042586

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline (PubChem CID 158042586) has the molecular formula C62H58F10N14O5 and a molecular weight of 1269.22 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline
• PubChem CID: 158042586
• Molecular Formula: C62H58F10N14O5
• Molecular Weight: 1269.22 g/mol
• Exact Mass: 1268.46
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline
• SMILES: Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H28F5N7O2.C24H24F2N6O3.C7H6F3N/c1-17-7-8-18(28(44)39-20-11-9-19(10-12-20)31(34,35)36)15-21(17)25-22-16-38-30(45)43(26-23(32)5-4-6-24(26)33)27(22)41-29(40-25)37-13-14-42(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3;8-7(9,10)5-1-3-6(11)4-2-5/h4-12,15H,13-14,16H2,1-3H3,(H,38,45)(H,39,44)(H,37,40,41);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-4H,11H2
• InChIKey: FINLJSSDEQVSNN-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 239.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.22
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline (CID 158042586) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline is Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline?

The InChIKey is FINLJSSDEQVSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N7O2.C24H24F2N6O3.C7H6F3N/c1-17-7-8-18(28(44)39-20-11-9-19(10-12-20)31(34,35)36)15-21(17)25-22-16-38-30(45)43(26-23(32)5-4-6-24(26)33)27(22)41-29(40-25)37-13-14-42(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3;8-7(9,10)5-1-3-6(11)4-2-5/h4-12,15H,13-14,16H2,1-3H3,(H,38,45)(H,39,44)(H,37,40,41);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-4H,11H2.

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline?

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline has a molecular weight of 1269.22 g/mol, XLogP of 12.39, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-[4-(trifluoromethyl)phenyl]benzamide;4-(trifluoromethyl)aniline is sourced from PubChem (CID 158042586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).