(4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene

C13H15N3O — CID 86621434

IUPAC(4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene
SMILESC1=C2CC3CC(CN1C3)[C@@H]2Oc1cncnc1
InChIInChI=1S/C13H15N3O/c1-9-2-11-7-16(5-9)6-10(1)13(11)17-12-3-14-8-15-4-12/h3-4,6,8-9,11,13H,1-2,5,7H2/t9?,11?,13-/m1/s1
InChIKeyAQUSBESNZCGVNR-QEIKUCIBSA-N
MW229.28 g/mol
LogP1.46
Rot. Bonds2

About (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene

(4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene (PubChem CID 86621434) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene.

Molecular Properties

Compound Name(4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene
PubChem CID86621434
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene
SMILESC1=C2CC3CC(CN1C3)[C@@H]2Oc1cncnc1
InChIInChI=1S/C13H15N3O/c1-9-2-11-7-16(5-9)6-10(1)13(11)17-12-3-14-8-15-4-12/h3-4,6,8-9,11,13H,1-2,5,7H2/t9?,11?,13-/m1/s1
InChIKeyAQUSBESNZCGVNR-QEIKUCIBSA-N
XLogP1.46
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-5-phenyl-1,3,4-thiadiazole
CID 86681387
2-[[(4S)-1-azatricyclo[3.3.1.13,7]dec-2-en-4-yl]oxy]-6-chloro-1,3-benzothiazole
CID 172760830
5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypyrimidine
CID 141267585
3-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
CID 15750249
4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
CID 138650278
1-fluoro-2-pyrimidin-5-ylhydrazine
CID 168867904
2-pyrimidin-2-yloxy-1-azatricyclo[3.3.1.13,7]decane;hydrochloride
CID 159194137
5-(2-cyclopropylcyclopropyl)pyrimidine
CID 173069737
N-(oxolan-3-yl)pyrimidin-5-amine
CID 83480544
CID 57245472
CID 57245472
(7S,8aS)-2-(furan-3-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98815769
2-[[(7R,8aR)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3-thiazole
CID 124520148

Frequently Asked Questions

What is the IUPAC name of (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene?
The IUPAC name of (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene (CID 86621434) is (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene.
What is the SMILES notation for (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene?
The canonical SMILES for (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene is C1=C2CC3CC(CN1C3)[C@@H]2Oc1cncnc1.
What is the InChIKey of (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene?
The InChIKey is AQUSBESNZCGVNR-QEIKUCIBSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-2-11-7-16(5-9)6-10(1)13(11)17-12-3-14-8-15-4-12/h3-4,6,8-9,11,13H,1-2,5,7H2/t9?,11?,13-/m1/s1.
What are the key properties of (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene?
(4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene has a molecular weight of 229.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-pyrimidin-5-yloxy-1-azatricyclo[3.3.1.13,7]dec-2-ene is sourced from PubChem (CID 86621434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).