methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate

C14H14N2O4 — CID 139250527

IUPACmethyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate
SMILESC#CCn1c(C(=O)OC)nc2c(c1=O)COC=C2CC
InChIInChI=1S/C14H14N2O4/c1-4-6-16-12(14(18)19-3)15-11-9(5-2)7-20-8-10(11)13(16)17/h1,7H,5-6,8H2,2-3H3
InChIKeyPSNOQBWFXXTOES-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.94
Rot. Bonds3

About methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate

methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate (PubChem CID 139250527) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate
PubChem CID139250527
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate
SMILESC#CCn1c(C(=O)OC)nc2c(c1=O)COC=C2CC
InChIInChI=1S/C14H14N2O4/c1-4-6-16-12(14(18)19-3)15-11-9(5-2)7-20-8-10(11)13(16)17/h1,7H,5-6,8H2,2-3H3
InChIKeyPSNOQBWFXXTOES-UHFFFAOYSA-N
XLogP0.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate?
The IUPAC name of methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate (CID 139250527) is methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate is C#CCn1c(C(=O)OC)nc2c(c1=O)COC=C2CC.
What is the InChIKey of methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate?
The InChIKey is PSNOQBWFXXTOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-4-6-16-12(14(18)19-3)15-11-9(5-2)7-20-8-10(11)13(16)17/h1,7H,5-6,8H2,2-3H3.
What are the key properties of methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate?
methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 139250527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).