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

C17H23N7O — CID 834134

IUPAC[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
SMILESCCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIInChI=1S/C17H23N7O/c1-4-19-15-21-16(20-13(2)3)23-17(22-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyBTESXMIIZJMVPR-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.49
Rot. Bonds9

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

[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide (PubChem CID 834134) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide.

Molecular Properties

Compound Name[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
PubChem CID834134
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide
SMILESCCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccccc2)n1
InChIInChI=1S/C17H23N7O/c1-4-19-15-21-16(20-13(2)3)23-17(22-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyBTESXMIIZJMVPR-UHFFFAOYSA-N
XLogP2.49
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The IUPAC name of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide (CID 834134) is [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide.
What is the SMILES notation for [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The canonical SMILES for [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide is CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccccc2)n1.
What is the InChIKey of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
The InChIKey is BTESXMIIZJMVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-4-19-15-21-16(20-13(2)3)23-17(22-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide?
[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide has a molecular weight of 341.42 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-(2-phenoxyethyl)cyanamide is sourced from PubChem (CID 834134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).