(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C19H22N4O2 — CID 67491856

IUPAC(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ncc(-c3ccc4c(c3)OCO4)cn2)C2CCN1CC2
InChIInChI=1S/C19H22N4O2/c1-12-18(13-4-6-23(12)7-5-13)22-19-20-9-15(10-21-19)14-2-3-16-17(8-14)25-11-24-16/h2-3,8-10,12-13,18H,4-7,11H2,1H3,(H,20,21,22)/t12-,18-/m1/s1
InChIKeyTYOZPYLGFDGQNN-KZULUSFZSA-N
MW338.41 g/mol
LogP2.77
Rot. Bonds3

About (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67491856) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67491856
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ncc(-c3ccc4c(c3)OCO4)cn2)C2CCN1CC2
InChIInChI=1S/C19H22N4O2/c1-12-18(13-4-6-23(12)7-5-13)22-19-20-9-15(10-21-19)14-2-3-16-17(8-14)25-11-24-16/h2-3,8-10,12-13,18H,4-7,11H2,1H3,(H,20,21,22)/t12-,18-/m1/s1
InChIKeyTYOZPYLGFDGQNN-KZULUSFZSA-N
XLogP2.77
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203
N-[6-(3,4-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302098
N-[5-(1H-indol-6-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302145
3-[4-(1,3-benzodioxol-5-yl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 68717270
(2R,3S)-N-[6-(3,5-dimethylphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491795
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67491859
(2R,3R)-2-methyl-N-[6-(3-methylphenyl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 91288862
(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91482454
(2R,3R)-N-[6-(3-methoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91154792
3-[[5-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridinyl]oxy]-2-methyl-1-azabicyclo[2.2.2]octane
CID 68716507
(2R,3S)-N-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67492161

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67491856) is (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@@H](Nc2ncc(-c3ccc4c(c3)OCO4)cn2)C2CCN1CC2.
What is the InChIKey of (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is TYOZPYLGFDGQNN-KZULUSFZSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-12-18(13-4-6-23(12)7-5-13)22-19-20-9-15(10-21-19)14-2-3-16-17(8-14)25-11-24-16/h2-3,8-10,12-13,18H,4-7,11H2,1H3,(H,20,21,22)/t12-,18-/m1/s1.
What are the key properties of (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 338.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67491856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).