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

C20H31N7 — CID 171539102

IUPAC3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)CCCc1cn(Cc2cnc(N3C4CCC3CN(C)C4)nc2)nn1
InChIInChI=1S/C20H31N7/c1-15(2)5-4-6-17-12-26(24-23-17)11-16-9-21-20(22-10-16)27-18-7-8-19(27)14-25(3)13-18/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3
InChIKeyCAKBBYLAVBNARI-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.38
Rot. Bonds7

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

3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 171539102) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID171539102
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)CCCc1cn(Cc2cnc(N3C4CCC3CN(C)C4)nc2)nn1
InChIInChI=1S/C20H31N7/c1-15(2)5-4-6-17-12-26(24-23-17)11-16-9-21-20(22-10-16)27-18-7-8-19(27)14-25(3)13-18/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3
InChIKeyCAKBBYLAVBNARI-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 167109879
4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
CID 130446232
N-methyl-N-[2-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]ethyl]pentan-1-amine
CID 153390447
1,4-bis(5-methylhexyl)triazole;1,5-bis(5-methylhexyl)triazole;bis(1-(6-methylheptyl)-5-(5-methylhexyl)triazole);5-(6-methylheptyl)-1-(5-methylhexyl)triazole;bis(1-(6-methylheptyl)-4-(4-methylpentyl)triazole)
CID 159671207
4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
1,4-bis(5-methylhexyl)triazole;4-(3-methylbutyl)-1-(7-methyloctyl)triazole;bis(1-(6-methylheptyl)-5-(5-methylhexyl)triazole);bis(5-(6-methylheptyl)-1-(5-methylhexyl)triazole);bis(1-(6-methylheptyl)-4-(4-methylpentyl)triazole)
CID 161018861
bis(1-(3-methylbutyl)-4-(7-methyloctyl)triazole);bis(5-(3-methylbutyl)-1-(7-methyloctyl)triazole);bis(1-(6-methylheptyl)-5-(4-methylpentyl)triazole)
CID 159223530
1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)
CID 157306003
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 167109955

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 171539102) is 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is CC(C)CCCc1cn(Cc2cnc(N3C4CCC3CN(C)C4)nc2)nn1.
What is the InChIKey of 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is CAKBBYLAVBNARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-15(2)5-4-6-17-12-26(24-23-17)11-16-9-21-20(22-10-16)27-18-7-8-19(27)14-25(3)13-18/h9-10,12,15,18-19H,4-8,11,13-14H2,1-3H3.
What are the key properties of 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 369.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[5-[[4-(4-methylpentyl)triazol-1-yl]methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 171539102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).