ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C15H17N3O2 — CID 70182864

IUPACethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESC=COC(=O)N1C2CCC=C(c3cncnc3)C1CC2
InChIInChI=1S/C15H17N3O2/c1-2-20-15(19)18-12-4-3-5-13(14(18)7-6-12)11-8-16-10-17-9-11/h2,5,8-10,12,14H,1,3-4,6-7H2
InChIKeyLHSPHJCGVRQTPJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.77
Rot. Bonds2

About ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 70182864) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nameethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID70182864
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESC=COC(=O)N1C2CCC=C(c3cncnc3)C1CC2
InChIInChI=1S/C15H17N3O2/c1-2-20-15(19)18-12-4-3-5-13(14(18)7-6-12)11-8-16-10-17-9-11/h2,5,8-10,12,14H,1,3-4,6-7H2
InChIKeyLHSPHJCGVRQTPJ-UHFFFAOYSA-N
XLogP2.77
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

8-Methyl-2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 44304676
8-Methyl-3-(pyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene bis(2,2,2-trifluoroacetate)
CID 44304800
8-Methyl-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene;2,2,2-trifluoroacetic acid
CID 54586364
Tert-butyl 3-[2-(trifluoromethyl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970412
tert-butyl 2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate
CID 66883052
Tert-butyl 2-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 66883054
tert-butyl (2S)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate
CID 67382651
tert-butyl (2S)-2-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382659
tert-butyl (2R)-2-[(E)-2-pyrimidin-5-ylethenyl]pyrrolidine-1-carboxylate
CID 67382839
tert-butyl (2R)-2-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382844
Tert-butyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 70182004
6-Prop-2-enoxy-4-pyrimidin-5-yl-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122668330

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 70182864) is ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is C=COC(=O)N1C2CCC=C(c3cncnc3)C1CC2.
What is the InChIKey of ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is LHSPHJCGVRQTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-20-15(19)18-12-4-3-5-13(14(18)7-6-12)11-8-16-10-17-9-11/h2,5,8-10,12,14H,1,3-4,6-7H2.
What are the key properties of ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-pyrimidin-5-yl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 70182864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).