(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

C21H29N5O — CID 133123561

IUPAC(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(c1nccc(-c3ccc(C)nc3C)n1)C2
InChIInChI=1S/C21H29N5O/c1-15-4-7-19(16(2)23-15)20-8-9-22-21(24-20)26-13-17-5-6-18(14-26)25(12-17)10-11-27-3/h4,7-9,17-18H,5-6,10-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyJBZBWPRWOGRARH-ROUUACIJSA-N
MW367.50 g/mol
LogP2.70
Rot. Bonds5

About (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133123561) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133123561
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(c1nccc(-c3ccc(C)nc3C)n1)C2
InChIInChI=1S/C21H29N5O/c1-15-4-7-19(16(2)23-15)20-8-9-22-21(24-20)26-13-17-5-6-18(14-26)25(12-17)10-11-27-3/h4,7-9,17-18H,5-6,10-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyJBZBWPRWOGRARH-ROUUACIJSA-N
XLogP2.70
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5R)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72936084
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-amine
CID 70716181
(3S,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-propan-2-yloxypyrrolidin-3-ol
CID 56881296
(3R,4S)-1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
CID 72894514
3-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 133129510
(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
CID 133128127
N-[1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidin-2-amine
CID 56872592
(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572485
1-(2-methoxyethyl)-3-(2-pyrrolidin-1-ylpyrimidin-4-yl)indole
CID 43841543
5-[[1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138379695
(1R,5S)-6-(2-methoxyethyl)-3-[1-(4-methoxyphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
CID 133117439
1-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
CID 72904735

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 133123561) is (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@@H]2CC[C@H]1CN(c1nccc(-c3ccc(C)nc3C)n1)C2.
What is the InChIKey of (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is JBZBWPRWOGRARH-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-4-7-19(16(2)23-15)20-8-9-22-21(24-20)26-13-17-5-6-18(14-26)25(12-17)10-11-27-3/h4,7-9,17-18H,5-6,10-14H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 367.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133123561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).