2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide

C18H22BrN5O — CID 162676419

IUPAC2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.NC1=NC(c2ccccc2)N(OCCCc2ccccc2)C(N)=N1
InChIInChI=1S/C18H21N5O.BrH/c19-17-21-16(15-11-5-2-6-12-15)23(18(20)22-17)24-13-7-10-14-8-3-1-4-9-14;/h1-6,8-9,11-12,16H,7,10,13H2,(H4,19,20,21,22);1H
InChIKeyFIDOQHDVPOUIRA-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.77
Rot. Bonds6

About 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide

2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide (PubChem CID 162676419) has the molecular formula C18H22BrN5O and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide.

Molecular Properties

Compound Name2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide
PubChem CID162676419
Molecular FormulaC18H22BrN5O
Molecular Weight404.31 g/mol
Exact Mass403.10
IUPAC Name2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.NC1=NC(c2ccccc2)N(OCCCc2ccccc2)C(N)=N1
InChIInChI=1S/C18H21N5O.BrH/c19-17-21-16(15-11-5-2-6-12-15)23(18(20)22-17)24-13-7-10-14-8-3-1-4-9-14;/h1-6,8-9,11-12,16H,7,10,13H2,(H4,19,20,21,22);1H
InChIKeyFIDOQHDVPOUIRA-UHFFFAOYSA-N
XLogP2.77
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.77
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-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The IUPAC name of 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide (CID 162676419) is 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide.
What is the SMILES notation for 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The canonical SMILES for 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide is Br.NC1=NC(c2ccccc2)N(OCCCc2ccccc2)C(N)=N1.
What is the InChIKey of 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The InChIKey is FIDOQHDVPOUIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.BrH/c19-17-21-16(15-11-5-2-6-12-15)23(18(20)22-17)24-13-7-10-14-8-3-1-4-9-14;/h1-6,8-9,11-12,16H,7,10,13H2,(H4,19,20,21,22);1H.
What are the key properties of 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide has a molecular weight of 404.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(3-phenylpropoxy)-2H-1,3,5-triazine-4,6-diamine;hydrobromide is sourced from PubChem (CID 162676419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).