tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

C15H19N3O4 — CID 86663112

IUPACtert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC#CCn1c(=O)[nH]c2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H19N3O4/c1-5-7-18-12(19)10-9-17(14(21)22-15(2,3)4)8-6-11(10)16-13(18)20/h1H,6-9H2,2-4H3,(H,16,20)
InChIKeyTXODKJRYRRHMNH-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.46
Rot. Bonds1

About tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 86663112) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID86663112
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC#CCn1c(=O)[nH]c2c(c1=O)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H19N3O4/c1-5-7-18-12(19)10-9-17(14(21)22-15(2,3)4)8-6-11(10)16-13(18)20/h1H,6-9H2,2-4H3,(H,16,20)
InChIKeyTXODKJRYRRHMNH-UHFFFAOYSA-N
XLogP0.46
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 3-oxo-2-prop-2-ynyl-4,6,7,8-tetrahydro-[1,2]oxazolo[4,5-c]azepine-5-carboxylate
CID 11779087
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 3-[(3E)-2-nitrohexa-1,3,5-trien-3-yl]-4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 145018130
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl 6,8-dimethyl-5-oxo-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate
CID 168925701
tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 69206345
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
tert-butyl 3-(diethylcarbamoyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 82585307
tert-butyl 10-hydroxy-7-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
CID 170567317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate (CID 86663112) is tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is C#CCn1c(=O)[nH]c2c(c1=O)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is TXODKJRYRRHMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-5-7-18-12(19)10-9-17(14(21)22-15(2,3)4)8-6-11(10)16-13(18)20/h1H,6-9H2,2-4H3,(H,16,20).
What are the key properties of tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-3-prop-2-ynyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86663112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).