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

C13H19N3O3S — CID 137252000

IUPACtert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-6-5-8-9(7-16)14-11(20-4)15-10(8)17/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyZPZUVJHFTNTICY-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.78
Rot. Bonds1

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

tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 137252000) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID137252000
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Nametert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-6-5-8-9(7-16)14-11(20-4)15-10(8)17/h5-7H2,1-4H3,(H,14,15,17)
InChIKeyZPZUVJHFTNTICY-UHFFFAOYSA-N
XLogP1.78
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 137252000) is tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ZPZUVJHFTNTICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(2,3)19-12(18)16-6-5-8-9(7-16)14-11(20-4)15-10(8)17/h5-7H2,1-4H3,(H,14,15,17).
What are the key properties of tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 137252000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).