3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene

C14H16N6 — CID 136841318

IUPAC3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
SMILESCc1nn(C)c2nn3c(c12)NCC(c1ccncc1)C3
InChIInChI=1S/C14H16N6/c1-9-12-13-16-7-11(10-3-5-15-6-4-10)8-20(13)18-14(12)19(2)17-9/h3-6,11,16H,7-8H2,1-2H3
InChIKeyBAJHEWDQCLVZMS-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.68
Rot. Bonds1

About 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene

3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene (PubChem CID 136841318) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene.

Molecular Properties

Compound Name3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
PubChem CID136841318
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
SMILESCc1nn(C)c2nn3c(c12)NCC(c1ccncc1)C3
InChIInChI=1S/C14H16N6/c1-9-12-13-16-7-11(10-3-5-15-6-4-10)8-20(13)18-14(12)19(2)17-9/h3-6,11,16H,7-8H2,1-2H3
InChIKeyBAJHEWDQCLVZMS-UHFFFAOYSA-N
XLogP1.68
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The IUPAC name of 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene (CID 136841318) is 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene.
What is the SMILES notation for 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The canonical SMILES for 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene is Cc1nn(C)c2nn3c(c12)NCC(c1ccncc1)C3.
What is the InChIKey of 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The InChIKey is BAJHEWDQCLVZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-9-12-13-16-7-11(10-3-5-15-6-4-10)8-20(13)18-14(12)19(2)17-9/h3-6,11,16H,7-8H2,1-2H3.
What are the key properties of 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene has a molecular weight of 268.32 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene is sourced from PubChem (CID 136841318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).