tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C14H21N3O3 — CID 136614157

IUPACtert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CC(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O3/c1-8-6-10-11(15-9(2)16-12(10)18)7-17(8)13(19)20-14(3,4)5/h8H,6-7H2,1-5H3,(H,15,16,18)
InChIKeyHFEHUBDUQLIXOF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.76
Rot. Bonds

About tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 136614157) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID136614157
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CC(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O3/c1-8-6-10-11(15-9(2)16-12(10)18)7-17(8)13(19)20-14(3,4)5/h8H,6-7H2,1-5H3,(H,15,16,18)
InChIKeyHFEHUBDUQLIXOF-UHFFFAOYSA-N
XLogP1.76
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 136614157) is tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)[nH]1)CC(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HFEHUBDUQLIXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8-6-10-11(15-9(2)16-12(10)18)7-17(8)13(19)20-14(3,4)5/h8H,6-7H2,1-5H3,(H,15,16,18).
What are the key properties of tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dimethyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 136614157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).