(1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

C16H26N4 — CID 133126178

IUPAC(1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCc1cnc(C)nc1N1CC[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C16H26N4/c1-4-5-13-10-17-12(2)18-16(13)20-9-8-14-6-7-15(11-20)19(14)3/h10,14-15H,4-9,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyRAXLIXLBYUCIFC-CABCVRRESA-N
MW274.41 g/mol
LogP2.41
Rot. Bonds3

About (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133126178) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133126178
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name(1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCCCc1cnc(C)nc1N1CC[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C16H26N4/c1-4-5-13-10-17-12(2)18-16(13)20-9-8-14-6-7-15(11-20)19(14)3/h10,14-15H,4-9,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyRAXLIXLBYUCIFC-CABCVRRESA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane (CID 133126178) is (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane is CCCc1cnc(C)nc1N1CC[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is RAXLIXLBYUCIFC-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4/c1-4-5-13-10-17-12(2)18-16(13)20-9-8-14-6-7-15(11-20)19(14)3/h10,14-15H,4-9,11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 274.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-methyl-3-(2-methyl-5-propylpyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133126178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).