2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile

C10H13N7O — CID 80753645

IUPAC2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCCOc1nc(NC)nc(N(CC#N)CC#N)n1
InChIInChI=1S/C10H13N7O/c1-3-18-10-15-8(13-2)14-9(16-10)17(6-4-11)7-5-12/h3,6-7H2,1-2H3,(H,13,14,15,16)
InChIKeyJLJJHYSWUHHDBM-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.17
Rot. Bonds6

About 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile

2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 80753645) has the molecular formula C10H13N7O and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID80753645
Molecular FormulaC10H13N7O
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESCCOc1nc(NC)nc(N(CC#N)CC#N)n1
InChIInChI=1S/C10H13N7O/c1-3-18-10-15-8(13-2)14-9(16-10)17(6-4-11)7-5-12/h3,6-7H2,1-2H3,(H,13,14,15,16)
InChIKeyJLJJHYSWUHHDBM-UHFFFAOYSA-N
XLogP0.17
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-N,2-N-bis(2-methoxyethyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80795238
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
CID 80754360
2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]-propylamino]-N,N-dimethylacetamide
CID 80785242
2-[butyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetamide
CID 80820792
3-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 80814007
6-ethoxy-2-N,4-N-dimethyl-2-N-(2-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 80782695
2-N-(cyclopropylmethyl)-6-ethoxy-2-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80797891
2-N-cyclohexyl-6-ethoxy-2-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80761478
2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
CID 80757445
3-[ethyl-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CID 80806832
6-ethoxy-2-N,4-N-dimethyl-2-N-(2-methylsulfonylethyl)-1,3,5-triazine-2,4-diamine
CID 80849779
2-[4-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]oxy]phenyl]acetonitrile
CID 80865498

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile (CID 80753645) is 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile is CCOc1nc(NC)nc(N(CC#N)CC#N)n1.
What is the InChIKey of 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is JLJJHYSWUHHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O/c1-3-18-10-15-8(13-2)14-9(16-10)17(6-4-11)7-5-12/h3,6-7H2,1-2H3,(H,13,14,15,16).
What are the key properties of 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 247.26 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 80753645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).