ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate

C17H22BrN3O5 — CID 90341183

IUPACditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)cnc2N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H22BrN3O5/c1-16(2,3)25-14(23)20-9-10-7-11(18)8-19-12(10)21(13(20)22)15(24)26-17(4,5)6/h7-8H,9H2,1-6H3
InChIKeyHTNGEUGCRSKHAL-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.46
Rot. Bonds

About ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate

ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate (PubChem CID 90341183) has the molecular formula C17H22BrN3O5 and a molecular weight of 428.28 g/mol. Its IUPAC name is ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate
PubChem CID90341183
Molecular FormulaC17H22BrN3O5
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Nameditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)cnc2N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H22BrN3O5/c1-16(2,3)25-14(23)20-9-10-7-11(18)8-19-12(10)21(13(20)22)15(24)26-17(4,5)6/h7-8H,9H2,1-6H3
InChIKeyHTNGEUGCRSKHAL-UHFFFAOYSA-N
XLogP4.46
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate (CID 90341183) is ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate?
The InChIKey is HTNGEUGCRSKHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5/c1-16(2,3)25-14(23)20-9-10-7-11(18)8-19-12(10)21(13(20)22)15(24)26-17(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate?
ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate has a molecular weight of 428.28 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-bromo-2-oxo-4H-pyrido[2,3-d]pyrimidine-1,3-dicarboxylate is sourced from PubChem (CID 90341183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).