[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide

C10H14N6+2 — CID 7426676

IUPAC[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
SMILESN#CNC1=[NH+]C[NH+](Cc2cccnc2)CN1
InChIInChI=1S/C10H12N6/c11-6-13-10-14-7-16(8-15-10)5-9-2-1-3-12-4-9/h1-4H,5,7-8H2,(H2,13,14,15)/p+2
InChIKeyDVHLQUZHXXCFPB-UHFFFAOYSA-P
MW218.26 g/mol
LogP-3.51
Rot. Bonds2

About [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide

[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide (PubChem CID 7426676) has the molecular formula C10H14N6+2 and a molecular weight of 218.26 g/mol. Its IUPAC name is [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide.

Molecular Properties

Compound Name[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
PubChem CID7426676
Molecular FormulaC10H14N6+2
Molecular Weight218.26 g/mol
Exact Mass218.13
IUPAC Name[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide
SMILESN#CNC1=[NH+]C[NH+](Cc2cccnc2)CN1
InChIInChI=1S/C10H12N6/c11-6-13-10-14-7-16(8-15-10)5-9-2-1-3-12-4-9/h1-4H,5,7-8H2,(H2,13,14,15)/p+2
InChIKeyDVHLQUZHXXCFPB-UHFFFAOYSA-P
XLogP-3.51
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-3.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide with MolForge

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Related Compounds

1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754619
pyridin-3-ylcyanamide
CID 12652072
1-(pyridin-1-ium-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754620
1-N,3-N,5-N-tris(pyridin-3-ylmethyl)cyclohexane-1,3,5-triamine
CID 177421480
bis(pyridin-3-ylmethyl)azanium
CID 6946562
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638
1-(3-methylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
CID 7460748
2-[(pyridin-3-ylmethylamino)methylidene]propanedinitrile
CID 17199659
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
N-methyl-1-pyridin-3-ylmethanamine;hydrochloride
CID 17290665
(2R)-2-(hydroxymethyl)-3-pyridin-3-ylpropanenitrile
CID 97034653
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209

Frequently Asked Questions

What is the IUPAC name of [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
The IUPAC name of [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide (CID 7426676) is [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide.
What is the SMILES notation for [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
The canonical SMILES for [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide is N#CNC1=[NH+]C[NH+](Cc2cccnc2)CN1.
What is the InChIKey of [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
The InChIKey is DVHLQUZHXXCFPB-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H12N6/c11-6-13-10-14-7-16(8-15-10)5-9-2-1-3-12-4-9/h1-4H,5,7-8H2,(H2,13,14,15)/p+2.
What are the key properties of [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide?
[3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide has a molecular weight of 218.26 g/mol, XLogP of -3.51, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]cyanamide is sourced from PubChem (CID 7426676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).