2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C14H13N3O — CID 136992302

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2Cc3ccccc32)nc2c1CNC2
InChIInChI=1S/C14H13N3O/c18-14-11-6-15-7-12(11)16-13(17-14)10-5-8-3-1-2-4-9(8)10/h1-4,10,15H,5-7H2,(H,16,17,18)
InChIKeyWHKUGBVSNNTPLD-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.06
Rot. Bonds1

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136992302) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136992302
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2Cc3ccccc32)nc2c1CNC2
InChIInChI=1S/C14H13N3O/c18-14-11-6-15-7-12(11)16-13(17-14)10-5-8-3-1-2-4-9(8)10/h1-4,10,15H,5-7H2,(H,16,17,18)
InChIKeyWHKUGBVSNNTPLD-UHFFFAOYSA-N
XLogP1.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941472
2-(2,3-dihydro-1-benzofuran-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941592
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-cyclopentyl-4-hydroxy-1H-pyrimidin-6-one
CID 115926289
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742711
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-imidazo[4,5-b]pyridine
CID 66394584
2-(3,4-dihydro-2H-quinolin-1-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136965752
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742521
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941240
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
CID 136666284
2-(furan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941277
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylsulfonyl-1H-benzimidazole
CID 66394776

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136992302) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2Cc3ccccc32)nc2c1CNC2.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is WHKUGBVSNNTPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c18-14-11-6-15-7-12(11)16-13(17-14)10-5-8-3-1-2-4-9(8)10/h1-4,10,15H,5-7H2,(H,16,17,18).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 239.28 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136992302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).