4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid

C20H30N4O2 — CID 155391365

IUPAC4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(Cc2cnc(N3C4CCC3CNC4)nc2)CCC(C(=O)O)CC1
InChIInChI=1S/C20H30N4O2/c1-2-20(7-5-15(6-8-20)18(25)26)9-14-10-22-19(23-11-14)24-16-3-4-17(24)13-21-12-16/h10-11,15-17,21H,2-9,12-13H2,1H3,(H,25,26)
InChIKeyITEWMRHPCHEPDL-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.63
Rot. Bonds5

About 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid

4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 155391365) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID155391365
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1(Cc2cnc(N3C4CCC3CNC4)nc2)CCC(C(=O)O)CC1
InChIInChI=1S/C20H30N4O2/c1-2-20(7-5-15(6-8-20)18(25)26)9-14-10-22-19(23-11-14)24-16-3-4-17(24)13-21-12-16/h10-11,15-17,21H,2-9,12-13H2,1H3,(H,25,26)
InChIKeyITEWMRHPCHEPDL-UHFFFAOYSA-N
XLogP2.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid (CID 155391365) is 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid is CCC1(Cc2cnc(N3C4CCC3CNC4)nc2)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is ITEWMRHPCHEPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-2-20(7-5-15(6-8-20)18(25)26)9-14-10-22-19(23-11-14)24-16-3-4-17(24)13-21-12-16/h10-11,15-17,21H,2-9,12-13H2,1H3,(H,25,26).
What are the key properties of 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid?
4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 358.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).