2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C17H22N2O2 — CID 136696339

IUPAC2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C23CC4CC(CC(C4)C2)C3)nc2c1COCC2
InChIInChI=1S/C17H22N2O2/c20-15-13-9-21-2-1-14(13)18-16(19-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12H,1-9H2,(H,18,19,20)
InChIKeyKLFSDWMPWTZVRS-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.31
Rot. Bonds1

About 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696339) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696339
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C23CC4CC(CC(C4)C2)C3)nc2c1COCC2
InChIInChI=1S/C17H22N2O2/c20-15-13-9-21-2-1-14(13)18-16(19-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12H,1-9H2,(H,18,19,20)
InChIKeyKLFSDWMPWTZVRS-UHFFFAOYSA-N
XLogP2.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Ethylcyclohexyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696135
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696339) is 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(C23CC4CC(CC(C4)C2)C3)nc2c1COCC2.
What is the InChIKey of 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is KLFSDWMPWTZVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-15-13-9-21-2-1-14(13)18-16(19-15)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-12H,1-9H2,(H,18,19,20).
What are the key properties of 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 286.38 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).