[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide

C18H23Cl2N7O — CID 1116953

IUPAC[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H23Cl2N7O/c1-11(2)22-16-24-17(23-12(3)4)26-18(25-16)27(10-21)7-8-28-15-6-5-13(19)9-14(15)20/h5-6,9,11-12H,7-8H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyOAKVQEUFBQIFTE-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.19
Rot. Bonds9

About [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide

[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide (PubChem CID 1116953) has the molecular formula C18H23Cl2N7O and a molecular weight of 424.34 g/mol. Its IUPAC name is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide.

Molecular Properties

Compound Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide
PubChem CID1116953
Molecular FormulaC18H23Cl2N7O
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide
SMILESCC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H23Cl2N7O/c1-11(2)22-16-24-17(23-12(3)4)26-18(25-16)27(10-21)7-8-28-15-6-5-13(19)9-14(15)20/h5-6,9,11-12H,7-8H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyOAKVQEUFBQIFTE-UHFFFAOYSA-N
XLogP4.19
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.19
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

4,6-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
2-(2,4-dichlorophenoxy)-N-(2-{[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide
CID 2187408
2-(2,4-dichlorophenoxy)-N-(2-{[4-(dimethylamino)-6-(1-piperidinyl)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide
CID 2188965
N-sec-Butyl-6-chloro-N'-(2-phenoxy-ethyl)-[1,3,5]triazine-2,4-diamine
CID 3098376
6-{[2-(2,4-dichlorophenoxy)ethyl]thio}-N'-ethyl-N,N-dimethyl-1,3,5-triazine-2,4-diamine
CID 16193189
4-[(2,4-Dichlorophenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155536152
(4-Ethylamino-6-isopropylamino-[1,3,5]triazin-2-yl)-(2-phenoxy-ethyl)-cyanamide
CID 834134
2-{[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]oxy}ethyl (2,4-dichlorophenoxy)acetate
CID 1893751
6-Chloro-N-isopropyl-N'-(2-phenoxy-ethyl)-[1,3,5]triazine-2,4-diamine
CID 1929027
N-[2-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-yloxy)-ethyl]-2-(2,4-dichloro-phenoxy)-acetamide
CID 3138601

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide?
The IUPAC name of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide (CID 1116953) is [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide.
What is the SMILES notation for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide?
The canonical SMILES for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide is CC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide?
The InChIKey is OAKVQEUFBQIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N7O/c1-11(2)22-16-24-17(23-12(3)4)26-18(25-16)27(10-21)7-8-28-15-6-5-13(19)9-14(15)20/h5-6,9,11-12H,7-8H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide?
[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide has a molecular weight of 424.34 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-[2-(2,4-dichlorophenoxy)ethyl]cyanamide is sourced from PubChem (CID 1116953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).