3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

C20H31N7 — CID 169214520

IUPAC3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCN1CC2CCC(C1)N2c1ncc(CCc2cn(CC(C)C)nn2)cn1
InChIInChI=1S/C20H31N7/c1-4-25-13-18-7-8-19(14-25)27(18)20-21-9-16(10-22-20)5-6-17-12-26(24-23-17)11-15(2)3/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3
InChIKeyJXBIGOIJMWGGCQ-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.18
Rot. Bonds7

About 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 169214520) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID169214520
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCCN1CC2CCC(C1)N2c1ncc(CCc2cn(CC(C)C)nn2)cn1
InChIInChI=1S/C20H31N7/c1-4-25-13-18-7-8-19(14-25)27(18)20-21-9-16(10-22-20)5-6-17-12-26(24-23-17)11-15(2)3/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3
InChIKeyJXBIGOIJMWGGCQ-UHFFFAOYSA-N
XLogP2.18
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 169214520) is 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is CCN1CC2CCC(C1)N2c1ncc(CCc2cn(CC(C)C)nn2)cn1.
What is the InChIKey of 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is JXBIGOIJMWGGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-4-25-13-18-7-8-19(14-25)27(18)20-21-9-16(10-22-20)5-6-17-12-26(24-23-17)11-15(2)3/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3.
What are the key properties of 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 369.52 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 169214520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).