3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

C13H20N4 — CID 134507405

IUPAC3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2Cc1ncccn1
InChIInChI=1S/C13H20N4/c1-10(2)16-7-11-6-12(8-16)17(11)9-13-14-4-3-5-15-13/h3-5,10-12H,6-9H2,1-2H3
InChIKeyFYHCCEWCWQOTST-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.14
Rot. Bonds3

About 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane

3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134507405) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134507405
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2Cc1ncccn1
InChIInChI=1S/C13H20N4/c1-10(2)16-7-11-6-12(8-16)17(11)9-13-14-4-3-5-15-13/h3-5,10-12H,6-9H2,1-2H3
InChIKeyFYHCCEWCWQOTST-UHFFFAOYSA-N
XLogP1.14
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 126752893
3-propan-2-yl-8-(pyridin-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 67986727
3-propan-2-yl-8-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 134380019
2-[(3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
CID 134507404
6-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 134436247
3-propyl-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 138608098
6-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]quinoline
CID 134506624
2-[[1,4-di(propan-2-yl)pyrrolidin-3-yl]methyl]pyridine
CID 166501051
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
1-[1-(pyrimidin-2-ylmethyl)piperidin-4-yl]ethanone
CID 63845978
3-methyl-6-[(5-methyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134436784
2-[[3-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidine
CID 64834432

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane (CID 134507405) is 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1CC2CC(C1)N2Cc1ncccn1.
What is the InChIKey of 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is FYHCCEWCWQOTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-10(2)16-7-11-6-12(8-16)17(11)9-13-14-4-3-5-15-13/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane?
3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 232.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(pyrimidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134507405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).