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

C24H38N4O — CID 155405039

IUPAC2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1CCC(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C24H38N4O/c1-16(2)23(29)20-7-5-18(6-8-20)11-19-12-25-24(26-13-19)28-21-9-10-22(28)15-27(14-21)17(3)4/h12-13,16-18,20-22H,5-11,14-15H2,1-4H3
InChIKeyAIUXAGOLJJRZOT-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.11
Rot. Bonds6

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

2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one (PubChem CID 155405039) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one
PubChem CID155405039
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Name2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one
SMILESCC(C)C(=O)C1CCC(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C24H38N4O/c1-16(2)23(29)20-7-5-18(6-8-20)11-19-12-25-24(26-13-19)28-21-9-10-22(28)15-27(14-21)17(3)4/h12-13,16-18,20-22H,5-11,14-15H2,1-4H3
InChIKeyAIUXAGOLJJRZOT-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one (CID 155405039) is 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one is CC(C)C(=O)C1CCC(Cc2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one?
The InChIKey is AIUXAGOLJJRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O/c1-16(2)23(29)20-7-5-18(6-8-20)11-19-12-25-24(26-13-19)28-21-9-10-22(28)15-27(14-21)17(3)4/h12-13,16-18,20-22H,5-11,14-15H2,1-4H3.
What are the key properties of 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one?
2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one has a molecular weight of 398.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 155405039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).