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

C62H57F3N10O18S — CID 159850231

IUPACethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(OC)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(OC)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C25H24N4O4.C19H16F3N3O8S.C18H17N3O6/c1-3-32-25(31)21-22(26-14-18-10-6-4-7-11-18)20-17(2)27-16-28-23(20)29(24(21)30)33-15-19-12-8-5-9-13-19;1-3-31-18(27)13-14(33-34(28,29)19(20,21)22)12-15(23-10-24-16(12)30-2)25(17(13)26)32-9-11-7-5-4-6-8-11;1-3-26-18(24)13-14(22)12-15(19-10-20-16(12)25-2)21(17(13)23)27-9-11-7-5-4-6-8-11/h4-13,16,26H,3,14-15H2,1-2H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyNPVJVFANBXUCIF-UHFFFAOYSA-N
MW1319.25 g/mol
LogP6.66
Rot. Bonds22

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

ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 159850231) has the molecular formula C62H57F3N10O18S and a molecular weight of 1319.25 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID159850231
Molecular FormulaC62H57F3N10O18S
Molecular Weight1319.25 g/mol
Exact Mass1318.35
IUPAC Nameethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(NCc2ccccc2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(OC)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(OC)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C25H24N4O4.C19H16F3N3O8S.C18H17N3O6/c1-3-32-25(31)21-22(26-14-18-10-6-4-7-11-18)20-17(2)27-16-28-23(20)29(24(21)30)33-15-19-12-8-5-9-13-19;1-3-31-18(27)13-14(33-34(28,29)19(20,21)22)12-15(23-10-24-16(12)30-2)25(17(13)26)32-9-11-7-5-4-6-8-11;1-3-26-18(24)13-14(22)12-15(19-10-20-16(12)25-2)21(17(13)23)27-9-11-7-5-4-6-8-11/h4-13,16,26H,3,14-15H2,1-2H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3
InChIKeyNPVJVFANBXUCIF-UHFFFAOYSA-N
XLogP6.66
TPSA344.02 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.25
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-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 ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 159850231) is ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(NCc2ccccc2)c2c(C)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(O)c2c(OC)ncnc2n(OCc2ccccc2)c1=O.CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(OC)ncnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NPVJVFANBXUCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4.C19H16F3N3O8S.C18H17N3O6/c1-3-32-25(31)21-22(26-14-18-10-6-4-7-11-18)20-17(2)27-16-28-23(20)29(24(21)30)33-15-19-12-8-5-9-13-19;1-3-31-18(27)13-14(33-34(28,29)19(20,21)22)12-15(23-10-24-16(12)30-2)25(17(13)26)32-9-11-7-5-4-6-8-11;1-3-26-18(24)13-14(22)12-15(19-10-20-16(12)25-2)21(17(13)23)27-9-11-7-5-4-6-8-11/h4-13,16,26H,3,14-15H2,1-2H3;4-8,10H,3,9H2,1-2H3;4-8,10,22H,3,9H2,1-2H3.
What are the key properties of ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 1319.25 g/mol, XLogP of 6.66, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methoxy-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methoxy-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 159850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).