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

C22H34N4O — CID 155405492

IUPAC3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
SMILESCC(C)C(=O)CC1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1
InChIInChI=1S/C22H34N4O/c1-15(2)21(27)10-16-4-6-17(7-5-16)18-11-23-22(24-12-18)26-19-8-9-20(26)14-25(3)13-19/h11-12,15-17,19-20H,4-10,13-14H2,1-3H3
InChIKeyIUBUBOIYKBHZLV-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.65
Rot. Bonds5

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

3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one (PubChem CID 155405492) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
PubChem CID155405492
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
SMILESCC(C)C(=O)CC1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1
InChIInChI=1S/C22H34N4O/c1-15(2)21(27)10-16-4-6-17(7-5-16)18-11-23-22(24-12-18)26-19-8-9-20(26)14-25(3)13-19/h11-12,15-17,19-20H,4-10,13-14H2,1-3H3
InChIKeyIUBUBOIYKBHZLV-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one (CID 155405492) is 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one is CC(C)C(=O)CC1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1.
What is the InChIKey of 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one?
The InChIKey is IUBUBOIYKBHZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-15(2)21(27)10-16-4-6-17(7-5-16)18-11-23-22(24-12-18)26-19-8-9-20(26)14-25(3)13-19/h11-12,15-17,19-20H,4-10,13-14H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one?
3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one has a molecular weight of 370.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one is sourced from PubChem (CID 155405492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).