1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone

C22H34N4O — CID 167109902

IUPAC1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1C
InChIInChI=1S/C22H34N4O/c1-14(2)25-12-19-6-7-20(13-25)26(19)22-23-10-18(11-24-22)17-5-8-21(16(4)27)15(3)9-17/h10-11,14-15,17,19-21H,5-9,12-13H2,1-4H3
InChIKeyFBLHGMMAISRBDW-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone

1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (PubChem CID 167109902) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
PubChem CID167109902
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1C
InChIInChI=1S/C22H34N4O/c1-14(2)25-12-19-6-7-20(13-25)26(19)22-23-10-18(11-24-22)17-5-8-21(16(4)27)15(3)9-17/h10-11,14-15,17,19-21H,5-9,12-13H2,1-4H3
InChIKeyFBLHGMMAISRBDW-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone with MolForge

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Related Compounds

1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
CID 155740902
4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol
CID 155739825
1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
CID 155741253
3-propan-2-yl-8-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 134380019
1-cyclohexylpropan-1-one;8-(5-piperidin-4-ylpyrimidin-2-yl)-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 155739992
ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 155739656
2-ethoxy-N-[3-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]propyl]acetamide;molecular hydrogen
CID 163401555
molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide
CID 163401199
8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
CID 155740257
N-pentyl-2-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]acetamide
CID 163400809
N-methyl-N-propan-2-yl-5-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]pent-4-yn-1-amine
CID 155740029
8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 167109879

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (CID 167109902) is 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone is CC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1C.
What is the InChIKey of 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The InChIKey is FBLHGMMAISRBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-14(2)25-12-19-6-7-20(13-25)26(19)22-23-10-18(11-24-22)17-5-8-21(16(4)27)15(3)9-17/h10-11,14-15,17,19-21H,5-9,12-13H2,1-4H3.
What are the key properties of 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone has a molecular weight of 370.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone is sourced from PubChem (CID 167109902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).