2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C14H18N2O2 — CID 136696320

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC3CCC2C3)nc2c1COCC2
InChIInChI=1S/C14H18N2O2/c17-14-11-7-18-4-3-12(11)15-13(16-14)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2,(H,15,16,17)
InChIKeyYLSGOCIGSACQPD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.75
Rot. Bonds1

About 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696320) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696320
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC3CCC2C3)nc2c1COCC2
InChIInChI=1S/C14H18N2O2/c17-14-11-7-18-4-3-12(11)15-13(16-14)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2,(H,15,16,17)
InChIKeyYLSGOCIGSACQPD-UHFFFAOYSA-N
XLogP1.75
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Ethylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696135
2-Cyclooctyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696199
2-(4-Tert-butylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696240
2-Cyclohexyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696285
2-(4-Methylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696302
2-Cyclopentyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696332
2-(4-Propylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696346
2-(4,4-Dimethylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696364
2-(4-Propan-2-ylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696365
2-(3-Ethylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696366
2-(3-Methylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982248
2-(3-Methylcyclopentyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982256

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696320) is 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CC3CCC2C3)nc2c1COCC2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is YLSGOCIGSACQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14-11-7-18-4-3-12(11)15-13(16-14)10-6-8-1-2-9(10)5-8/h8-10H,1-7H2,(H,15,16,17).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 246.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).