ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate

C20H30N4O2 — CID 155391506

IUPACethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cnc(N3C4CCC3CNC4)nc2)CC1
InChIInChI=1S/C20H30N4O2/c1-2-26-19(25)16-5-3-14(4-6-16)9-15-10-22-20(23-11-15)24-17-7-8-18(24)13-21-12-17/h10-11,14,16-18,21H,2-9,12-13H2,1H3
InChIKeyTYFBIPIWXCITIW-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.33
Rot. Bonds5

About ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate

ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 155391506) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
PubChem CID155391506
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Nameethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Cc2cnc(N3C4CCC3CNC4)nc2)CC1
InChIInChI=1S/C20H30N4O2/c1-2-26-19(25)16-5-3-14(4-6-16)9-15-10-22-20(23-11-15)24-17-7-8-18(24)13-21-12-17/h10-11,14,16-18,21H,2-9,12-13H2,1H3
InChIKeyTYFBIPIWXCITIW-UHFFFAOYSA-N
XLogP2.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate (CID 155391506) is ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Cc2cnc(N3C4CCC3CNC4)nc2)CC1.
What is the InChIKey of ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is TYFBIPIWXCITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-2-26-19(25)16-5-3-14(4-6-16)9-15-10-22-20(23-11-15)24-17-7-8-18(24)13-21-12-17/h10-11,14,16-18,21H,2-9,12-13H2,1H3.
What are the key properties of ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155391506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).