N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide

C13H18N6O3 — CID 3222674

IUPACN-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide
SMILESCOc1nc(OC)nc(N2CCC(C(=O)NCC#N)CC2)n1
InChIInChI=1S/C13H18N6O3/c1-21-12-16-11(17-13(18-12)22-2)19-7-3-9(4-8-19)10(20)15-6-5-14/h9H,3-4,6-8H2,1-2H3,(H,15,20)
InChIKeyJPWZPTWGSSPDTI-UHFFFAOYSA-N
MW306.33 g/mol
LogP-0.26
Rot. Bonds5

About N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide

N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide (PubChem CID 3222674) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide
PubChem CID3222674
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide
SMILESCOc1nc(OC)nc(N2CCC(C(=O)NCC#N)CC2)n1
InChIInChI=1S/C13H18N6O3/c1-21-12-16-11(17-13(18-12)22-2)19-7-3-9(4-8-19)10(20)15-6-5-14/h9H,3-4,6-8H2,1-2H3,(H,15,20)
InChIKeyJPWZPTWGSSPDTI-UHFFFAOYSA-N
XLogP-0.26
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide (CID 3222674) is N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide is COc1nc(OC)nc(N2CCC(C(=O)NCC#N)CC2)n1.
What is the InChIKey of N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide?
The InChIKey is JPWZPTWGSSPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-21-12-16-11(17-13(18-12)22-2)19-7-3-9(4-8-19)10(20)15-6-5-14/h9H,3-4,6-8H2,1-2H3,(H,15,20).
What are the key properties of N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide?
N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide has a molecular weight of 306.33 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3222674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).