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-phenoxyphenyl)benzamide;4-phenoxyaniline

C72H68F4N14O7 — CID 161353829

IUPAC3-[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-phenoxyphenyl)benzamide;4-phenoxyaniline
SMILESCc1ccc(C(=O)Nc2ccc(Oc3ccccc3)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(Oc2ccccc2)cc1
InChIInChI=1S/C36H33F2N7O3.C24H24F2N6O3.C12H11NO/c1-22-12-13-23(34(46)41-24-14-16-26(17-15-24)48-25-8-5-4-6-9-25)20-27(22)31-28-21-40-36(47)45(32-29(37)10-7-11-30(32)38)33(28)43-35(42-31)39-18-19-44(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;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h4-17,20H,18-19,21H2,1-3H3,(H,40,47)(H,41,46)(H,39,42,43);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-9H,13H2
InChIKeyVOGQLZPGYQMNDT-UHFFFAOYSA-N
MW1317.42 g/mol
LogP13.93
Rot. Bonds19

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-phenoxyphenyl)benzamide;4-phenoxyaniline

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-phenoxyphenyl)benzamide;4-phenoxyaniline (PubChem CID 161353829) has the molecular formula C72H68F4N14O7 and a molecular weight of 1317.42 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-phenoxyphenyl)benzamide;4-phenoxyaniline.

Molecular Properties

Compound Name3-[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-phenoxyphenyl)benzamide;4-phenoxyaniline
PubChem CID161353829
Molecular FormulaC72H68F4N14O7
Molecular Weight1317.42 g/mol
Exact Mass1316.53
IUPAC Name3-[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-phenoxyphenyl)benzamide;4-phenoxyaniline
SMILESCc1ccc(C(=O)Nc2ccc(Oc3ccccc3)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(Oc2ccccc2)cc1
InChIInChI=1S/C36H33F2N7O3.C24H24F2N6O3.C12H11NO/c1-22-12-13-23(34(46)41-24-14-16-26(17-15-24)48-25-8-5-4-6-9-25)20-27(22)31-28-21-40-36(47)45(32-29(37)10-7-11-30(32)38)33(28)43-35(42-31)39-18-19-44(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;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h4-17,20H,18-19,21H2,1-3H3,(H,40,47)(H,41,46)(H,39,42,43);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-9H,13H2
InChIKeyVOGQLZPGYQMNDT-UHFFFAOYSA-N
XLogP13.93
TPSA257.66 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.42
LogP ≤ 513.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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-phenoxyphenyl)benzamide;4-phenoxyaniline with MolForge

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Related Compounds

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
CID 143302506
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methylbenzoic acid
CID 158040513
N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 59207994
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(3-sulfamoylphenyl)benzamide
CID 59208060
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid
CID 87544479
3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide;3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide
CID 160906739
N-(5-cyano-2-pyridinyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 58730599
[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-2-methyl-6-(phenylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
CID 140509229
3-[8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 59208078
2-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-propylbenzamide
CID 68585915
8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 143302550
3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208130

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-phenoxyphenyl)benzamide;4-phenoxyaniline?
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-phenoxyphenyl)benzamide;4-phenoxyaniline (CID 161353829) 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-phenoxyphenyl)benzamide;4-phenoxyaniline.
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-phenoxyphenyl)benzamide;4-phenoxyaniline?
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-phenoxyphenyl)benzamide;4-phenoxyaniline is Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)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(Oc2ccccc2)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-phenoxyphenyl)benzamide;4-phenoxyaniline?
The InChIKey is VOGQLZPGYQMNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N7O3.C24H24F2N6O3.C12H11NO/c1-22-12-13-23(34(46)41-24-14-16-26(17-15-24)48-25-8-5-4-6-9-25)20-27(22)31-28-21-40-36(47)45(32-29(37)10-7-11-30(32)38)33(28)43-35(42-31)39-18-19-44(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;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h4-17,20H,18-19,21H2,1-3H3,(H,40,47)(H,41,46)(H,39,42,43);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30);1-9H,13H2.
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-phenoxyphenyl)benzamide;4-phenoxyaniline?
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-phenoxyphenyl)benzamide;4-phenoxyaniline has a molecular weight of 1317.42 g/mol, XLogP of 13.93, 19 rotatable bonds, 7 hydrogen bond donors, and 15 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-phenoxyphenyl)benzamide;4-phenoxyaniline is sourced from PubChem (CID 161353829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).