4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

C60H58Cl2F4N14O5 — CID 160778256

About 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 160778256) has the molecular formula C60H58Cl2F4N14O5 and a molecular weight of 1202.11 g/mol. Its IUPAC name is 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• PubChem CID: 160778256
• Molecular Formula: C60H58Cl2F4N14O5
• Molecular Weight: 1202.11 g/mol
• Exact Mass: 1200.40
• IUPAC Name: 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(Cl)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(Cl)cc1
• InChI: InChI=1S/C30H28ClF2N7O2.C24H24F2N6O3.C6H6ClN/c1-17-7-8-18(28(41)36-20-11-9-19(31)10-12-20)15-21(17)25-22-16-35-30(42)40(26-23(32)5-4-6-24(26)33)27(22)38-29(37-25)34-13-14-39(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;7-5-1-3-6(8)4-2-5/h4-12,15H,13-14,16H2,1-3H3,(H,35,42)(H,36,41)(H,34,37,38);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-4H,8H2
• InChIKey: SAFUYDUJIOVBDO-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 239.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1202.11
LogP ≤ 5	11.66
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 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

The IUPAC name of 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 160778256) is 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)Nc2ccc(Cl)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(Cl)cc1.

What is the InChIKey of 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

The InChIKey is SAFUYDUJIOVBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF2N7O2.C24H24F2N6O3.C6H6ClN/c1-17-7-8-18(28(41)36-20-11-9-19(31)10-12-20)15-21(17)25-22-16-35-30(42)40(26-23(32)5-4-6-24(26)33)27(22)38-29(37-25)34-13-14-39(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;7-5-1-3-6(8)4-2-5/h4-12,15H,13-14,16H2,1-3H3,(H,35,42)(H,36,41)(H,34,37,38);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-4H,8H2.

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

4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 1202.11 g/mol, XLogP of 11.66, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloroaniline;N-(4-chlorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 160778256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).