8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one

C12H12N2O2 — CID 139250529

IUPAC8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESC#CCn1cnc2c(c1=O)COC=C2CC
InChIInChI=1S/C12H12N2O2/c1-3-5-14-8-13-11-9(4-2)6-16-7-10(11)12(14)15/h1,6,8H,4-5,7H2,2H3
InChIKeyFAHGYKDHGJTIFY-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.16
Rot. Bonds2

About 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one

8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one (PubChem CID 139250529) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one
PubChem CID139250529
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESC#CCn1cnc2c(c1=O)COC=C2CC
InChIInChI=1S/C12H12N2O2/c1-3-5-14-8-13-11-9(4-2)6-16-7-10(11)12(14)15/h1,6,8H,4-5,7H2,2H3
InChIKeyFAHGYKDHGJTIFY-UHFFFAOYSA-N
XLogP1.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 8-ethyl-4-oxo-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidine-2-carboxylate
CID 139250527
8-Ethyl-3,5-dihydropyrano[4,3-d]pyrimidin-4-one
CID 139250530

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one (CID 139250529) is 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one is C#CCn1cnc2c(c1=O)COC=C2CC.
What is the InChIKey of 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one?
The InChIKey is FAHGYKDHGJTIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-3-5-14-8-13-11-9(4-2)6-16-7-10(11)12(14)15/h1,6,8H,4-5,7H2,2H3.
What are the key properties of 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one?
8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one has a molecular weight of 216.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-prop-2-ynyl-5H-pyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 139250529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).