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

C21H32N4O — CID 155404861

IUPAC1-[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)CC1
InChIInChI=1S/C21H32N4O/c1-14(2)24-12-19-8-9-20(13-24)25(19)21-22-10-18(11-23-21)17-6-4-16(5-7-17)15(3)26/h10-11,14,16-17,19-20H,4-9,12-13H2,1-3H3
InChIKeyXIERNMDKUDIONU-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.40
Rot. Bonds4

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

1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (PubChem CID 155404861) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
PubChem CID155404861
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[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)CC1
InChIInChI=1S/C21H32N4O/c1-14(2)24-12-19-8-9-20(13-24)25(19)21-22-10-18(11-23-21)17-6-4-16(5-7-17)15(3)26/h10-11,14,16-17,19-20H,4-9,12-13H2,1-3H3
InChIKeyXIERNMDKUDIONU-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone (CID 155404861) is 1-[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-[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-[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)CC1.
What is the InChIKey of 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
The InChIKey is XIERNMDKUDIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-14(2)24-12-19-8-9-20(13-24)25(19)21-22-10-18(11-23-21)17-6-4-16(5-7-17)15(3)26/h10-11,14,16-17,19-20H,4-9,12-13H2,1-3H3.
What are the key properties of 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone?
1-[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 356.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 155404861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).