[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide

C16H21N7O — CID 828067

IUPAC[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
SMILESCCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1
InChIInChI=1S/C16H21N7O/c1-3-18-14-20-15(19-4-2)22-16(21-14)23(12-17)10-11-24-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyIVVLDNNTNMUFHJ-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.10
Rot. Bonds9

About [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide

[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide (PubChem CID 828067) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide.

Molecular Properties

Compound Name[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
PubChem CID828067
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
SMILESCCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1
InChIInChI=1S/C16H21N7O/c1-3-18-14-20-15(19-4-2)22-16(21-14)23(12-17)10-11-24-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,20,21,22)
InChIKeyIVVLDNNTNMUFHJ-UHFFFAOYSA-N
XLogP2.10
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl](2-phenoxyethyl)cyanamide
CID 614541
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-[2-(2-methylphenoxy)ethyl]cyanamide
CID 742235
6-(Phenoxymethyl)-1,3,5-triazine-2,4-diamine
CID 827417
2-(4-Morpholinyl)-4,6-diphenoxy-1,3,5-triazine
CID 1240525
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-[2-(2-methoxyphenoxy)ethyl]cyanamide
CID 3125344
2,4-Di-4-morpholinyl-6-phenoxy-1,3,5-triazine
CID 970218
[2-(2,4-Dichlorophenoxy)ethyl][4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]cyanamide
CID 1116954
6-Chloro-N,N-dimethyl-N'-(2-phenoxy-ethyl)-[1,3,5]triazine-2,4-diamine
CID 1730397
N'-ethyl-N,N-dimethyl-6-[(2-phenoxyethyl)thio]-1,3,5-triazine-2,4-diamine
CID 2056713
N-sec-Butyl-6-chloro-N'-(2-phenoxy-ethyl)-[1,3,5]triazine-2,4-diamine
CID 3098376
4-(4-Methylpiperazin-1-yl)-6-(phenoxymethyl)-1,3,5-triazin-2-amine
CID 155531846
4-Methyl-6-(phenoxymethyl)-1,3,5-triazin-2-amine
CID 2746286

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The IUPAC name of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide (CID 828067) is [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide.
What is the SMILES notation for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The canonical SMILES for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide is CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1.
What is the InChIKey of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The InChIKey is IVVLDNNTNMUFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-18-14-20-15(19-4-2)22-16(21-14)23(12-17)10-11-24-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H2,18,19,20,21,22).
What are the key properties of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide has a molecular weight of 327.39 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide is sourced from PubChem (CID 828067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).