[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide

C17H23N7O — CID 71717398

IUPAC[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
SMILESCC(C)Nc1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIInChI=1S/C17H23N7O/c1-13(2)19-15-20-16(23(3)4)22-17(21-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3,(H,19,20,21,22)
InChIKeyWQDHVLNGJKPNDU-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.12
Rot. Bonds8

About [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide

[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide (PubChem CID 71717398) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide.

Molecular Properties

Compound Name[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
PubChem CID71717398
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
SMILESCC(C)Nc1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIInChI=1S/C17H23N7O/c1-13(2)19-15-20-16(23(3)4)22-17(21-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3,(H,19,20,21,22)
InChIKeyWQDHVLNGJKPNDU-UHFFFAOYSA-N
XLogP2.12
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
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
4-N-(2-phenoxyethyl)-2-N-(1-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 10154897
4-N-(2-phenoxyethyl)-2-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
CID 12088080
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-[2-(2-methoxyphenoxy)ethyl]cyanamide
CID 3125344
4,6-Bis(ethylamino)-1,3,5-triazin-2-yl(2-phenoxyethyl)cyanamide
CID 828067
[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
2-N,2-N-dimethyl-6-N-(2-phenoxyethyl)-4-N-[(1S)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
CID 44393052
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
CID 694925

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The IUPAC name of [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide (CID 71717398) is [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide.
What is the SMILES notation for [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The canonical SMILES for [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide is CC(C)Nc1nc(N(C)C)nc(N(C#N)CCOc2ccccc2)n1.
What is the InChIKey of [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The InChIKey is WQDHVLNGJKPNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-13(2)19-15-20-16(23(3)4)22-17(21-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3,(H,19,20,21,22).
What are the key properties of [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
[4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide has a molecular weight of 341.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide is sourced from PubChem (CID 71717398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).