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

C22H34N4O — CID 155741253

IUPAC1-[4-[4-methyl-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)nc2C)CC1
InChIInChI=1S/C22H34N4O/c1-14(2)25-12-19-9-10-20(13-25)26(19)22-23-11-21(15(3)24-22)18-7-5-17(6-8-18)16(4)27/h11,14,17-20H,5-10,12-13H2,1-4H3
InChIKeyJUEUANWIMBIQLF-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.71
Rot. Bonds4

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

1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (PubChem CID 155741253) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
PubChem CID155741253
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[4-[4-methyl-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)nc2C)CC1
InChIInChI=1S/C22H34N4O/c1-14(2)25-12-19-9-10-20(13-25)26(19)22-23-11-21(15(3)24-22)18-7-5-17(6-8-18)16(4)27/h11,14,17-20H,5-10,12-13H2,1-4H3
InChIKeyJUEUANWIMBIQLF-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The IUPAC name of 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) is 1-[4-[4-methyl-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-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[4-methyl-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)nc2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The InChIKey is JUEUANWIMBIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-14(2)25-12-19-9-10-20(13-25)26(19)22-23-11-21(15(3)24-22)18-7-5-17(6-8-18)16(4)27/h11,14,17-20H,5-10,12-13H2,1-4H3.
What are the key properties of 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
1-[4-[4-methyl-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 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone is sourced from PubChem (CID 155741253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).