butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

C70H76F4N14O9 — CID 159043733

About butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 159043733) has the molecular formula C70H76F4N14O9 and a molecular weight of 1333.46 g/mol. Its IUPAC name is butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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: butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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: 159043733
• Molecular Formula: C70H76F4N14O9
• Molecular Weight: 1333.46 g/mol
• Exact Mass: 1332.59
• IUPAC Name: butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• SMILES: CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C35H37F2N7O4.C24H24F2N6O3.C11H15NO2/c1-5-6-18-48-33(46)22-12-14-24(15-13-22)40-32(45)23-11-10-21(2)25(19-23)29-26-20-39-35(47)44(30-27(36)8-7-9-28(30)37)31(26)42-34(41-29)38-16-17-43(3)4;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;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h7-15,19H,5-6,16-18,20H2,1-4H3,(H,39,47)(H,40,45)(H,38,41,42);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);4-7H,2-3,8,12H2,1H3
• InChIKey: JWJXNWVEMRZEHA-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 291.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.46
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 159043733) is butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 JWJXNWVEMRZEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O4.C24H24F2N6O3.C11H15NO2/c1-5-6-18-48-33(46)22-12-14-24(15-13-22)40-32(45)23-11-10-21(2)25(19-23)29-26-20-39-35(47)44(30-27(36)8-7-9-28(30)37)31(26)42-34(41-29)38-16-17-43(3)4;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;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h7-15,19H,5-6,16-18,20H2,1-4H3,(H,39,47)(H,40,45)(H,38,41,42);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);4-7H,2-3,8,12H2,1H3.

What are the key properties of butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 1333.46 g/mol, XLogP of 12.26, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-aminobenzoate;butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate;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 159043733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).