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

C104H85F3N14O18S — CID 157168344

IUPAC5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.O=c1cc(NCc2ccccc2)c2c(-c3ccccc3)ncnc2n1OCc1ccccc1
InChIInChI=1S/C30H26N4O4.C27H22N4O2.C24H18F3N3O7S.C23H19N3O5/c1-2-37-30(36)25-27(31-18-21-12-6-3-7-13-21)24-26(23-16-10-5-11-17-23)32-20-33-28(24)34(29(25)35)38-19-22-14-8-4-9-15-22;32-24-16-23(28-17-20-10-4-1-5-11-20)25-26(22-14-8-3-9-15-22)29-19-30-27(25)31(24)33-18-21-12-6-2-7-13-21;1-2-35-23(32)18-20(37-38(33,34)24(25,26)27)17-19(16-11-7-4-8-12-16)28-14-29-21(17)30(22(18)31)36-13-15-9-5-3-6-10-15;1-2-30-23(29)18-20(27)17-19(16-11-7-4-8-12-16)24-14-25-21(17)26(22(18)28)31-13-15-9-5-3-6-10-15/h3-17,20,31H,2,18-19H2,1H3;1-16,19,28H,17-18H2;3-12,14H,2,13H2,1H3;3-12,14,27H,2,13H2,1H3
InChIKeyANEFEFPUWHGHKM-UHFFFAOYSA-N
MW1907.96 g/mol
LogP16.04
Rot. Bonds30

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

5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 157168344) has the molecular formula C104H85F3N14O18S and a molecular weight of 1907.96 g/mol. Its IUPAC name is 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID157168344
Molecular FormulaC104H85F3N14O18S
Molecular Weight1907.96 g/mol
Exact Mass1906.58
IUPAC Name5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.O=c1cc(NCc2ccccc2)c2c(-c3ccccc3)ncnc2n1OCc1ccccc1
InChIInChI=1S/C30H26N4O4.C27H22N4O2.C24H18F3N3O7S.C23H19N3O5/c1-2-37-30(36)25-27(31-18-21-12-6-3-7-13-21)24-26(23-16-10-5-11-17-23)32-20-33-28(24)34(29(25)35)38-19-22-14-8-4-9-15-22;32-24-16-23(28-17-20-10-4-1-5-11-20)25-26(22-14-8-3-9-15-22)29-19-30-27(25)31(24)33-18-21-12-6-2-7-13-21;1-2-35-23(32)18-20(37-38(33,34)24(25,26)27)17-19(16-11-7-4-8-12-16)28-14-29-21(17)30(22(18)31)36-13-15-9-5-3-6-10-15;1-2-30-23(29)18-20(27)17-19(16-11-7-4-8-12-16)24-14-25-21(17)26(22(18)28)31-13-15-9-5-3-6-10-15/h3-17,20,31H,2,18-19H2,1H3;1-16,19,28H,17-18H2;3-12,14H,2,13H2,1H3;3-12,14,27H,2,13H2,1H3
InChIKeyANEFEFPUWHGHKM-UHFFFAOYSA-N
XLogP16.04
TPSA394.60 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.96
LogP ≤ 516.04
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 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 157168344) is 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NCc2ccccc2)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.O=c1cc(NCc2ccccc2)c2c(-c3ccccc3)ncnc2n1OCc1ccccc1.
What is the InChIKey of 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ANEFEFPUWHGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4.C27H22N4O2.C24H18F3N3O7S.C23H19N3O5/c1-2-37-30(36)25-27(31-18-21-12-6-3-7-13-21)24-26(23-16-10-5-11-17-23)32-20-33-28(24)34(29(25)35)38-19-22-14-8-4-9-15-22;32-24-16-23(28-17-20-10-4-1-5-11-20)25-26(22-14-8-3-9-15-22)29-19-30-27(25)31(24)33-18-21-12-6-2-7-13-21;1-2-35-23(32)18-20(37-38(33,34)24(25,26)27)17-19(16-11-7-4-8-12-16)28-14-29-21(17)30(22(18)31)36-13-15-9-5-3-6-10-15;1-2-30-23(29)18-20(27)17-19(16-11-7-4-8-12-16)24-14-25-21(17)26(22(18)28)31-13-15-9-5-3-6-10-15/h3-17,20,31H,2,18-19H2,1H3;1-16,19,28H,17-18H2;3-12,14H,2,13H2,1H3;3-12,14,27H,2,13H2,1H3.
What are the key properties of 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 1907.96 g/mol, XLogP of 16.04, 30 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one;ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 157168344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).