ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

C86H75F9N14O18S — CID 160519048

IUPACethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCOC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O.Cc1ncnc2c1c(NCc1ccc(C(F)(F)F)cc1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C26H23F3N4O4.C23H19F3N4O2.C19H16F3N3O7S.C18H17N3O5/c1-3-36-25(35)21-22(30-13-17-9-11-19(12-10-17)26(27,28)29)20-16(2)31-15-32-23(20)33(24(21)34)37-14-18-7-5-4-6-8-18;1-15-21-19(27-12-16-7-9-18(10-8-16)23(24,25)26)11-20(31)30(22(21)29-14-28-15)32-13-17-5-3-2-4-6-17;1-3-30-18(27)14-15(32-33(28,29)19(20,21)22)13-11(2)23-10-24-16(13)25(17(14)26)31-9-12-7-5-4-6-8-12;1-3-25-18(24)14-15(22)13-11(2)19-10-20-16(13)21(17(14)23)26-9-12-7-5-4-6-8-12/h4-12,15,30H,3,13-14H2,1-2H3;2-11,14,27H,12-13H2,1H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyQUAMHKZYTOOMTE-UHFFFAOYSA-N
MW1795.67 g/mol
LogP12.64
Rot. Bonds26

About ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one

ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160519048) has the molecular formula C86H75F9N14O18S and a molecular weight of 1795.67 g/mol. Its IUPAC name is ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Nameethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID160519048
Molecular FormulaC86H75F9N14O18S
Molecular Weight1795.67 g/mol
Exact Mass1794.50
IUPAC Nameethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCOC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O.Cc1ncnc2c1c(NCc1ccc(C(F)(F)F)cc1)cc(=O)n2OCc1ccccc1
InChIInChI=1S/C26H23F3N4O4.C23H19F3N4O2.C19H16F3N3O7S.C18H17N3O5/c1-3-36-25(35)21-22(30-13-17-9-11-19(12-10-17)26(27,28)29)20-16(2)31-15-32-23(20)33(24(21)34)37-14-18-7-5-4-6-8-18;1-15-21-19(27-12-16-7-9-18(10-8-16)23(24,25)26)11-20(31)30(22(21)29-14-28-15)32-13-17-5-3-2-4-6-17;1-3-30-18(27)14-15(32-33(28,29)19(20,21)22)13-11(2)23-10-24-16(13)25(17(14)26)31-9-12-7-5-4-6-8-12;1-3-25-18(24)14-15(22)13-11(2)19-10-20-16(13)21(17(14)23)26-9-12-7-5-4-6-8-12/h4-12,15,30H,3,13-14H2,1-2H3;2-11,14,27H,12-13H2,1H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyQUAMHKZYTOOMTE-UHFFFAOYSA-N
XLogP12.64
TPSA394.60 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.67
LogP ≤ 512.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one (CID 160519048) is ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is CCOC(=O)c1c(NCc2ccc(C(F)(F)F)cc2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(C)ncnc2n(OCc2ccccc2)c1=O.Cc1ncnc2c1c(NCc1ccc(C(F)(F)F)cc1)cc(=O)n2OCc1ccccc1.
What is the InChIKey of ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QUAMHKZYTOOMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4.C23H19F3N4O2.C19H16F3N3O7S.C18H17N3O5/c1-3-36-25(35)21-22(30-13-17-9-11-19(12-10-17)26(27,28)29)20-16(2)31-15-32-23(20)33(24(21)34)37-14-18-7-5-4-6-8-18;1-15-21-19(27-12-16-7-9-18(10-8-16)23(24,25)26)11-20(31)30(22(21)29-14-28-15)32-13-17-5-3-2-4-6-17;1-3-30-18(27)14-15(32-33(28,29)19(20,21)22)13-11(2)23-10-24-16(13)25(17(14)26)31-9-12-7-5-4-6-8-12;1-3-25-18(24)14-15(22)13-11(2)19-10-20-16(13)21(17(14)23)26-9-12-7-5-4-6-8-12/h4-12,15,30H,3,13-14H2,1-2H3;2-11,14,27H,12-13H2,1H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one?
ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1795.67 g/mol, XLogP of 12.64, 26 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;4-methyl-8-phenylmethoxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160519048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).