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

C24H38N4O — CID 155402309

IUPAC3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
SMILESCC(C)C(=O)CC1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C24H38N4O/c1-16(2)23(29)11-18-5-7-19(8-6-18)20-12-25-24(26-13-20)28-21-9-10-22(28)15-27(14-21)17(3)4/h12-13,16-19,21-22H,5-11,14-15H2,1-4H3
InChIKeyJKYCPWIQAKWORR-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.43
Rot. Bonds6

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

3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one (PubChem CID 155402309) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(3-propan-2-yl-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-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
PubChem CID155402309
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Name3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one
SMILESCC(C)C(=O)CC1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C24H38N4O/c1-16(2)23(29)11-18-5-7-19(8-6-18)20-12-25-24(26-13-20)28-21-9-10-22(28)15-27(14-21)17(3)4/h12-13,16-19,21-22H,5-11,14-15H2,1-4H3
InChIKeyJKYCPWIQAKWORR-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(3-propan-2-yl-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-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one (CID 155402309) is 3-methyl-1-[4-[2-(3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)C)C4)nc2)CC1.
What is the InChIKey of 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one?
The InChIKey is JKYCPWIQAKWORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O/c1-16(2)23(29)11-18-5-7-19(8-6-18)20-12-25-24(26-13-20)28-21-9-10-22(28)15-27(14-21)17(3)4/h12-13,16-19,21-22H,5-11,14-15H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one?
3-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one has a molecular weight of 398.60 g/mol, XLogP of 4.43, 6 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-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]butan-2-one is sourced from PubChem (CID 155402309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).