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

C19H29N7 — CID 155411581

IUPAC3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)Cn1cc(CCc2cnc(N3C4CCC3CN(C)C4)nc2)nn1
InChIInChI=1S/C19H29N7/c1-14(2)10-25-11-16(22-23-25)5-4-15-8-20-19(21-9-15)26-17-6-7-18(26)13-24(3)12-17/h8-9,11,14,17-18H,4-7,10,12-13H2,1-3H3
InChIKeyNDDPUQXXUDUYKG-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.79
Rot. Bonds6

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

3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 155411581) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID155411581
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)Cn1cc(CCc2cnc(N3C4CCC3CN(C)C4)nc2)nn1
InChIInChI=1S/C19H29N7/c1-14(2)10-25-11-16(22-23-25)5-4-15-8-20-19(21-9-15)26-17-6-7-18(26)13-24(3)12-17/h8-9,11,14,17-18H,4-7,10,12-13H2,1-3H3
InChIKeyNDDPUQXXUDUYKG-UHFFFAOYSA-N
XLogP1.79
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 155411581) is 3-methyl-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-methyl-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-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane is CC(C)Cn1cc(CCc2cnc(N3C4CCC3CN(C)C4)nc2)nn1.
What is the InChIKey of 3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is NDDPUQXXUDUYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-14(2)10-25-11-16(22-23-25)5-4-15-8-20-19(21-9-15)26-17-6-7-18(26)13-24(3)12-17/h8-9,11,14,17-18H,4-7,10,12-13H2,1-3H3.
What are the key properties of 3-methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane?
3-methyl-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 355.49 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 155411581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).