2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine

C10H12N6 — CID 143861143

IUPAC2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine
SMILESCCCc1cc2c3c(ncnn13)NN=C2N
InChIInChI=1S/C10H12N6/c1-2-3-6-4-7-8-10(15-14-9(7)11)12-5-13-16(6)8/h4-5H,2-3H2,1H3,(H2,11,14)(H,12,13,15)
InChIKeySQUBERJLAMSTLR-UHFFFAOYSA-N
MW216.25 g/mol
LogP0.73
Rot. Bonds2

About 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine

2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine (PubChem CID 143861143) has the molecular formula C10H12N6 and a molecular weight of 216.25 g/mol. Its IUPAC name is 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine.

Molecular Properties

Compound Name2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine
PubChem CID143861143
Molecular FormulaC10H12N6
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine
SMILESCCCc1cc2c3c(ncnn13)NN=C2N
InChIInChI=1S/C10H12N6/c1-2-3-6-4-7-8-10(15-14-9(7)11)12-5-13-16(6)8/h4-5H,2-3H2,1H3,(H2,11,14)(H,12,13,15)
InChIKeySQUBERJLAMSTLR-UHFFFAOYSA-N
XLogP0.73
TPSA80.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine?
The IUPAC name of 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine (CID 143861143) is 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine.
What is the SMILES notation for 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine?
The canonical SMILES for 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine is CCCc1cc2c3c(ncnn13)NN=C2N.
What is the InChIKey of 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine?
The InChIKey is SQUBERJLAMSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6/c1-2-3-6-4-7-8-10(15-14-9(7)11)12-5-13-16(6)8/h4-5H,2-3H2,1H3,(H2,11,14)(H,12,13,15).
What are the key properties of 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine?
2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine has a molecular weight of 216.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,8,10-pentaen-5-amine is sourced from PubChem (CID 143861143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).