2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C9H12N2O2 — CID 136696292

IUPAC2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H12N2O2/c1-2-8-10-7-3-4-13-5-6(7)9(12)11-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyVCBLJTJIRFIVKR-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.41
Rot. Bonds1

About 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696292) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696292
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H12N2O2/c1-2-8-10-7-3-4-13-5-6(7)9(12)11-8/h2-5H2,1H3,(H,10,11,12)
InChIKeyVCBLJTJIRFIVKR-UHFFFAOYSA-N
XLogP0.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696292) is 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is VCBLJTJIRFIVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-8-10-7-3-4-13-5-6(7)9(12)11-8/h2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).