ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate

C24H18F3N3O7S — CID 123461348

IUPACethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C24H18F3N3O7S/c1-2-35-23(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/h3-12,14H,2,13H2,1H3
InChIKeyXJCWSJMPOXXESY-UHFFFAOYSA-N
MW549.48 g/mol
LogP3.49
Rot. Bonds8

About ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 123461348) has the molecular formula C24H18F3N3O7S and a molecular weight of 549.48 g/mol. Its IUPAC name is ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID123461348
Molecular FormulaC24H18F3N3O7S
Molecular Weight549.48 g/mol
Exact Mass549.08
IUPAC Nameethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C24H18F3N3O7S/c1-2-35-23(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/h3-12,14H,2,13H2,1H3
InChIKeyXJCWSJMPOXXESY-UHFFFAOYSA-N
XLogP3.49
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)-1,8-naphthyridine-3-carboxylate
CID 86639640
ethyl 5-(benzylamino)-7-oxo-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663990
ethyl 5-[(2-fluorophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate;5-[(2-fluorophenyl)methylamino]-4-methyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 160780162
ethyl 5-hydroxy-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 4-methyl-5-[(2-methylphenyl)methylamino]-7-oxo-8-phenylmethoxypyrido[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-[[2-(trifluoromethoxy)phenyl]methylamino]pyrido[2,3-d]pyrimidin-7-one
CID 160968510
ethyl 5-(2,3-dihydro-1H-inden-1-ylamino)-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate;ethyl 7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 162219016
2-methyl-7-oxo-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 150187140
ethyl 5-[(4-chlorophenyl)methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 123252740
ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(pyridin-2-ylmethylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 140663987
ethyl 6-oxo-1-phenylmethoxy-4-(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 118430804
ethyl 4-methyl-7-oxo-8-phenylmethoxy-5-(3-pyridin-3-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 123646672
ethyl 5-[[6-(diethylamino)-3-pyridinyl]methylamino]-4-methyl-7-oxo-8-phenylmethoxypyrido[2,3-d]pyrimidine-6-carboxylate
CID 123210340
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate (CID 123461348) is ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c2c(-c3ccccc3)ncnc2n(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XJCWSJMPOXXESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O7S/c1-2-35-23(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/h3-12,14H,2,13H2,1H3.
What are the key properties of ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[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 549.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-4-phenyl-8-phenylmethoxy-5-(trifluoromethylsulfonyloxy)pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123461348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).