N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine

C13H13BrClFN4O — CID 106193568

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(Cl)nc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H13BrClFN4O/c1-2-5-21-13-19-11(15)18-12(20-13)17-7-8-6-9(16)3-4-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,17,18,19,20)
InChIKeyVMYGGRZWKGMCGT-UHFFFAOYSA-N
MW375.63 g/mol
LogP3.83
Rot. Bonds6

About N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine

N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine (PubChem CID 106193568) has the molecular formula C13H13BrClFN4O and a molecular weight of 375.63 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine
PubChem CID106193568
Molecular FormulaC13H13BrClFN4O
Molecular Weight375.63 g/mol
Exact Mass373.99
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine
SMILESCCCOc1nc(Cl)nc(NCc2cc(F)ccc2Br)n1
InChIInChI=1S/C13H13BrClFN4O/c1-2-5-21-13-19-11(15)18-12(20-13)17-7-8-6-9(16)3-4-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,17,18,19,20)
InChIKeyVMYGGRZWKGMCGT-UHFFFAOYSA-N
XLogP3.83
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine (CID 106193568) is N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine is CCCOc1nc(Cl)nc(NCc2cc(F)ccc2Br)n1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
The InChIKey is VMYGGRZWKGMCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN4O/c1-2-5-21-13-19-11(15)18-12(20-13)17-7-8-6-9(16)3-4-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,17,18,19,20).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine has a molecular weight of 375.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-4-chloro-6-propoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 106193568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).