1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione

C13H18N2O3 — CID 154828814

IUPAC1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(C2CC2)ccn1CC1CCOCC1
InChIInChI=1S/C13H18N2O3/c16-12-13(17)15(11-1-2-11)6-5-14(12)9-10-3-7-18-8-4-10/h5-6,10-11H,1-4,7-9H2
InChIKeyKPYWDMDYERFYFE-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.77
Rot. Bonds3

About 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione

1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione (PubChem CID 154828814) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione
PubChem CID154828814
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione
SMILESO=c1c(=O)n(C2CC2)ccn1CC1CCOCC1
InChIInChI=1S/C13H18N2O3/c16-12-13(17)15(11-1-2-11)6-5-14(12)9-10-3-7-18-8-4-10/h5-6,10-11H,1-4,7-9H2
InChIKeyKPYWDMDYERFYFE-UHFFFAOYSA-N
XLogP0.77
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione?
The IUPAC name of 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione (CID 154828814) is 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione?
The canonical SMILES for 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione is O=c1c(=O)n(C2CC2)ccn1CC1CCOCC1.
What is the InChIKey of 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione?
The InChIKey is KPYWDMDYERFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-12-13(17)15(11-1-2-11)6-5-14(12)9-10-3-7-18-8-4-10/h5-6,10-11H,1-4,7-9H2.
What are the key properties of 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione?
1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione has a molecular weight of 250.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(oxan-4-ylmethyl)pyrazine-2,3-dione is sourced from PubChem (CID 154828814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).