3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C13H19N5 — CID 12671206

IUPAC3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CC(C)N2C(C)(C)C
InChIInChI=1S/C13H19N5/c1-8-6-10-9(2)16-12-14-7-15-18(12)11(10)17(8)13(3,4)5/h7-8H,6H2,1-5H3
InChIKeyZHJONHVUNBOSFL-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.98
Rot. Bonds

About 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671206) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671206
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CC(C)N2C(C)(C)C
InChIInChI=1S/C13H19N5/c1-8-6-10-9(2)16-12-14-7-15-18(12)11(10)17(8)13(3,4)5/h7-8H,6H2,1-5H3
InChIKeyZHJONHVUNBOSFL-UHFFFAOYSA-N
XLogP1.98
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671206) is 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2ncnn2c2c1CC(C)N2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is ZHJONHVUNBOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-8-6-10-9(2)16-12-14-7-15-18(12)11(10)17(8)13(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 245.33 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,7-dimethyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).