(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C20H25N5O — CID 133125685

IUPAC(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1nc(N)ncc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H25N5O/c1-14-18(9-22-20(21)23-14)19(26)25-12-16-7-8-17(25)13-24(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H2,21,22,23)/t16-,17+/m0/s1
InChIKeyPTAUAZOAXYCPQP-DLBZAZTESA-N
MW351.45 g/mol
LogP2.10
Rot. Bonds3

About (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133125685) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133125685
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1nc(N)ncc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H25N5O/c1-14-18(9-22-20(21)23-14)19(26)25-12-16-7-8-17(25)13-24(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H2,21,22,23)/t16-,17+/m0/s1
InChIKeyPTAUAZOAXYCPQP-DLBZAZTESA-N
XLogP2.10
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-ethyl-4-pyridinyl)methanone
CID 156604011
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 72932840
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 72840034
(2,4-dimethyl-1,3-thiazol-5-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70731277
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
(3-fluoro-4-pyridinyl)-[(1R,5S)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 155548788
[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 90653457
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133125685) is (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1nc(N)ncc1C(=O)N1C[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is PTAUAZOAXYCPQP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-18(9-22-20(21)23-14)19(26)25-12-16-7-8-17(25)13-24(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H2,21,22,23)/t16-,17+/m0/s1.
What are the key properties of (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133125685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).