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

C12H17N3O3 — CID 135741713

IUPACtert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyPRFOBVCTOOEZJN-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.06
Rot. Bonds

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

tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 135741713) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID135741713
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc[nH]c(=O)c2C1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKeyPRFOBVCTOOEZJN-UHFFFAOYSA-N
XLogP1.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 135741713) is tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is PRFOBVCTOOEZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,16).
What are the key properties of tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135741713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).