[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone

C21H27N5O2 — CID 77283325

IUPAC[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1cccnc1C(=O)N1CCC2CN(c3nc(C)cc(C)n3)C2C1
InChIInChI=1S/C21H27N5O2/c1-4-10-28-18-6-5-8-22-19(18)20(27)25-9-7-16-12-26(17(16)13-25)21-23-14(2)11-15(3)24-21/h5-6,8,11,16-17H,4,7,9-10,12-13H2,1-3H3
InChIKeyGFEVABYRTCRFJL-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.63
Rot. Bonds5

About [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone

[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone (PubChem CID 77283325) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
PubChem CID77283325
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1cccnc1C(=O)N1CCC2CN(c3nc(C)cc(C)n3)C2C1
InChIInChI=1S/C21H27N5O2/c1-4-10-28-18-6-5-8-22-19(18)20(27)25-9-7-16-12-26(17(16)13-25)21-23-14(2)11-15(3)24-21/h5-6,8,11,16-17H,4,7,9-10,12-13H2,1-3H3
InChIKeyGFEVABYRTCRFJL-UHFFFAOYSA-N
XLogP2.63
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
CID 77283420
[5-(3-chlorophenyl)-1,3-oxazol-4-yl]-[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67117017
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]methanone
CID 67116931
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-fluoro-2-(5-methyl-2-pyridinyl)phenyl]methanone
CID 67117124
[(1R,6S)-8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[3-methyl-2-(triazol-1-yl)phenyl]methanone
CID 67116624
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone
CID 139482215
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone
CID 110023160
(3-ethoxy-2-pyridinyl)-[4-(N-methylanilino)piperidin-1-yl]methanone
CID 71979487
[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 57404629
[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone
CID 129346829
(3-ethoxy-2-pyridinyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 71863399
1-cyclohexyl-4-(3-methoxypyridine-2-carbonyl)piperazin-2-one
CID 56918809

Frequently Asked Questions

What is the IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone?
The IUPAC name of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone (CID 77283325) is [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone.
What is the SMILES notation for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone?
The canonical SMILES for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone is CCCOc1cccnc1C(=O)N1CCC2CN(c3nc(C)cc(C)n3)C2C1.
What is the InChIKey of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone?
The InChIKey is GFEVABYRTCRFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-10-28-18-6-5-8-22-19(18)20(27)25-9-7-16-12-26(17(16)13-25)21-23-14(2)11-15(3)24-21/h5-6,8,11,16-17H,4,7,9-10,12-13H2,1-3H3.
What are the key properties of [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone?
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(3-propoxy-2-pyridinyl)methanone is sourced from PubChem (CID 77283325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).