(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene

C16H19N5 — CID 137396683

IUPAC(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCc1nc(-c2cnccn2)c2c(n1)[C@@H]1N[C@@H](CC[C@H]1C)C2
InChIInChI=1S/C16H19N5/c1-9-3-4-11-7-12-15(13-8-17-5-6-18-13)19-10(2)20-16(12)14(9)21-11/h5-6,8-9,11,14,21H,3-4,7H2,1-2H3/t9-,11+,14-/m1/s1
InChIKeyVTKAOGXBHDCWPA-OLUVUFQESA-N
MW281.36 g/mol
LogP2.23
Rot. Bonds1

About (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene

(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene (PubChem CID 137396683) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
PubChem CID137396683
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
SMILESCc1nc(-c2cnccn2)c2c(n1)[C@@H]1N[C@@H](CC[C@H]1C)C2
InChIInChI=1S/C16H19N5/c1-9-3-4-11-7-12-15(13-8-17-5-6-18-13)19-10(2)20-16(12)14(9)21-11/h5-6,8-9,11,14,21H,3-4,7H2,1-2H3/t9-,11+,14-/m1/s1
InChIKeyVTKAOGXBHDCWPA-OLUVUFQESA-N
XLogP2.23
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The IUPAC name of (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene (CID 137396683) is (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene is Cc1nc(-c2cnccn2)c2c(n1)[C@@H]1N[C@@H](CC[C@H]1C)C2.
What is the InChIKey of (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
The InChIKey is VTKAOGXBHDCWPA-OLUVUFQESA-N. The full InChI is InChI=1S/C16H19N5/c1-9-3-4-11-7-12-15(13-8-17-5-6-18-13)19-10(2)20-16(12)14(9)21-11/h5-6,8-9,11,14,21H,3-4,7H2,1-2H3/t9-,11+,14-/m1/s1.
What are the key properties of (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene?
(1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene has a molecular weight of 281.36 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-4,12-dimethyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 137396683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).