2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine

C15H20ClN5O — CID 3098376

IUPAC2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1
InChIInChI=1S/C15H20ClN5O/c1-3-11(2)18-15-20-13(16)19-14(21-15)17-9-10-22-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyHBRNAWQGTBFUMO-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.23
Rot. Bonds8

About 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine

2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3098376) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine
PubChem CID3098376
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1
InChIInChI=1S/C15H20ClN5O/c1-3-11(2)18-15-20-13(16)19-14(21-15)17-9-10-22-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyHBRNAWQGTBFUMO-UHFFFAOYSA-N
XLogP3.23
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine (CID 3098376) is 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine is CCC(C)Nc1nc(Cl)nc(NCCOc2ccccc2)n1.
What is the InChIKey of 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HBRNAWQGTBFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-3-11(2)18-15-20-13(16)19-14(21-15)17-9-10-22-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine?
2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 321.81 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-6-chloro-4-N-(2-phenoxyethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3098376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).