6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C13H14N4O2 — CID 122668330

IUPAC6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC=C(c3cncnc3)C1C2
InChIInChI=1S/C13H14N4O2/c1-2-5-19-17-12-8-16(13(17)18)4-3-11(12)10-6-14-9-15-7-10/h2-3,6-7,9,12H,1,4-5,8H2
InChIKeyYDVUJBJNECZZCI-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.10
Rot. Bonds4

About 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122668330) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122668330
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC=C(c3cncnc3)C1C2
InChIInChI=1S/C13H14N4O2/c1-2-5-19-17-12-8-16(13(17)18)4-3-11(12)10-6-14-9-15-7-10/h2-3,6-7,9,12H,1,4-5,8H2
InChIKeyYDVUJBJNECZZCI-UHFFFAOYSA-N
XLogP1.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122668330) is 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC=C(c3cncnc3)C1C2.
What is the InChIKey of 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is YDVUJBJNECZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-2-5-19-17-12-8-16(13(17)18)4-3-11(12)10-6-14-9-15-7-10/h2-3,6-7,9,12H,1,4-5,8H2.
What are the key properties of 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 258.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122668330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).