5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine

C20H33N5O — CID 70752164

IUPAC5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(CN2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1
InChIInChI=1S/C20H33N5O/c1-2-7-21-20-22-10-17(11-23-20)14-24-12-16-3-4-19(24)15-25(13-16)18-5-8-26-9-6-18/h10-11,16,18-19H,2-9,12-15H2,1H3,(H,21,22,23)/t16-,19-/m1/s1
InChIKeyBEYKWNSQBBZAOW-VQIMIIECSA-N
MW359.52 g/mol
LogP2.37
Rot. Bonds6

About 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine

5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine (PubChem CID 70752164) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine
PubChem CID70752164
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(CN2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1
InChIInChI=1S/C20H33N5O/c1-2-7-21-20-22-10-17(11-23-20)14-24-12-16-3-4-19(24)15-25(13-16)18-5-8-26-9-6-18/h10-11,16,18-19H,2-9,12-15H2,1H3,(H,21,22,23)/t16-,19-/m1/s1
InChIKeyBEYKWNSQBBZAOW-VQIMIIECSA-N
XLogP2.37
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine?
The IUPAC name of 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine (CID 70752164) is 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine is CCCNc1ncc(CN2C[C@H]3CC[C@@H]2CN(C2CCOCC2)C3)cn1.
What is the InChIKey of 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine?
The InChIKey is BEYKWNSQBBZAOW-VQIMIIECSA-N. The full InChI is InChI=1S/C20H33N5O/c1-2-7-21-20-22-10-17(11-23-20)14-24-12-16-3-4-19(24)15-25(13-16)18-5-8-26-9-6-18/h10-11,16,18-19H,2-9,12-15H2,1H3,(H,21,22,23)/t16-,19-/m1/s1.
What are the key properties of 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine?
5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine has a molecular weight of 359.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 70752164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).