7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate

C29H37F3N6O12S — CID 164958711

IUPAC7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H18F3N3O7S.C14H19N3O5/c1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18;1-14(2,3)22-13(20)17-6-5-8-9(7-17)15-10(12(19)21-4)16-11(8)18/h5-7H2,1-4H3;5-7H2,1-4H3,(H,15,16,18)
InChIKeyBNLUEXCTIPKBLK-UHFFFAOYSA-N
MW750.71 g/mol
LogP2.63
Rot. Bonds4

About 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (PubChem CID 164958711) has the molecular formula C29H37F3N6O12S and a molecular weight of 750.71 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
PubChem CID164958711
Molecular FormulaC29H37F3N6O12S
Molecular Weight750.71 g/mol
Exact Mass750.21
IUPAC Name7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H18F3N3O7S.C14H19N3O5/c1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18;1-14(2,3)22-13(20)17-6-5-8-9(7-17)15-10(12(19)21-4)16-11(8)18/h5-7H2,1-4H3;5-7H2,1-4H3,(H,15,16,18)
InChIKeyBNLUEXCTIPKBLK-UHFFFAOYSA-N
XLogP2.63
TPSA226.58 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (CID 164958711) is 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is COC(=O)c1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The InChIKey is BNLUEXCTIPKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O7S.C14H19N3O5/c1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18;1-14(2,3)22-13(20)17-6-5-8-9(7-17)15-10(12(19)21-4)16-11(8)18/h5-7H2,1-4H3;5-7H2,1-4H3,(H,15,16,18).
What are the key properties of 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate has a molecular weight of 750.71 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is sourced from PubChem (CID 164958711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).