tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate

C13H19N3O3 — CID 136011114

IUPACtert-butyl 2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C13H19N3O3/c1-8-14-10-7-16(12(18)19-13(2,3)4)6-5-9(10)11(17)15-8/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyYFXDNDYZOROMEJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.00
Rot. Bonds2

About tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate

tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate (PubChem CID 136011114) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
PubChem CID136011114
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl 2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C13H19N3O3/c1-8-14-10-7-16(12(18)19-13(2,3)4)6-5-9(10)11(17)15-8/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyYFXDNDYZOROMEJ-UHFFFAOYSA-N
XLogP0.00
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity486

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate (CID 136011114) is tert-butyl 2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate is CC1=NC2=C(CCN(C2)C(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate?
The InChIKey is YFXDNDYZOROMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-14-10-7-16(12(18)19-13(2,3)4)6-5-9(10)11(17)15-8/h5-7H2,1-4H3,(H,14,15,17).
What are the key properties of tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate?
tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-methyl-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate is sourced from PubChem (CID 136011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).