(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane

C13H20N4 — CID 98255752

IUPAC(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1[C@H]2CC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C13H20N4/c1-10(2)17-11-4-5-12(17)9-16(8-11)13-14-6-3-7-15-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWQHWISMEWDDSIA-RYUDHWBXSA-N
MW232.33 g/mol
LogP1.54
Rot. Bonds2

About (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane

(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 98255752) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID98255752
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1[C@H]2CC[C@H]1CN(c1ncccn1)C2
InChIInChI=1S/C13H20N4/c1-10(2)17-11-4-5-12(17)9-16(8-11)13-14-6-3-7-15-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWQHWISMEWDDSIA-RYUDHWBXSA-N
XLogP1.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane 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

3-(5-methylpyrimidin-2-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133403698
2-(3-propan-2-ylazetidin-1-yl)pyrimidine
CID 130933035
3-propan-2-yl-8-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 134380019
2-(3,4-dimethylpyrrolidin-1-yl)pyrimidine
CID 130659210
9-propan-2-yl-3-(3-propan-2-yloxypyrazin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 133455125
3-(4,6-dimethylpyrimidin-2-yl)-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 75423484
2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidine
CID 126900167
3-(5-ethynyl-2-pyridinyl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 135301699
1-pyrimidin-2-ylazetidin-3-ol;hydrochloride
CID 155858524
1-(1-pyrimidin-2-ylpiperidin-3-yl)ethanol
CID 133397978
N-propan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675626
2-(4-butan-2-ylpiperidin-1-yl)pyrimidine
CID 145314724

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 98255752) is (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)N1[C@H]2CC[C@H]1CN(c1ncccn1)C2.
What is the InChIKey of (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is WQHWISMEWDDSIA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H20N4/c1-10(2)17-11-4-5-12(17)9-16(8-11)13-14-6-3-7-15-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane?
(1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 232.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 98255752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).