2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C14H15N3O — CID 135991240

IUPAC2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2=C3CCC(C3)C2)nc2cc[nH]c12
InChIInChI=1S/C14H15N3O/c18-14-13-11(3-4-15-13)16-12(17-14)7-10-6-8-1-2-9(10)5-8/h3-4,8,15H,1-2,5-7H2,(H,16,17,18)
InChIKeyJKETVBJTFUYAEE-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.29
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 135991240) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135991240
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC2=C3CCC(C3)C2)nc2cc[nH]c12
InChIInChI=1S/C14H15N3O/c18-14-13-11(3-4-15-13)16-12(17-14)7-10-6-8-1-2-9(10)5-8/h3-4,8,15H,1-2,5-7H2,(H,16,17,18)
InChIKeyJKETVBJTFUYAEE-UHFFFAOYSA-N
XLogP2.29
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135991240) is 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CC2=C3CCC(C3)C2)nc2cc[nH]c12.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JKETVBJTFUYAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c18-14-13-11(3-4-15-13)16-12(17-14)7-10-6-8-1-2-9(10)5-8/h3-4,8,15H,1-2,5-7H2,(H,16,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 241.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-1-enylmethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135991240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).