2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine

C11H11BrClN5 — CID 80794390

IUPAC2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCN(Cc1ccc(Br)cc1)c1nc(N)nc(Cl)n1
InChIInChI=1S/C11H11BrClN5/c1-18(6-7-2-4-8(12)5-3-7)11-16-9(13)15-10(14)17-11/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyVQGRKYYPGLUQFA-UHFFFAOYSA-N
MW328.60 g/mol
LogP2.51
Rot. Bonds3

About 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine

2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 80794390) has the molecular formula C11H11BrClN5 and a molecular weight of 328.60 g/mol. Its IUPAC name is 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID80794390
Molecular FormulaC11H11BrClN5
Molecular Weight328.60 g/mol
Exact Mass326.99
IUPAC Name2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCN(Cc1ccc(Br)cc1)c1nc(N)nc(Cl)n1
InChIInChI=1S/C11H11BrClN5/c1-18(6-7-2-4-8(12)5-3-7)11-16-9(13)15-10(14)17-11/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyVQGRKYYPGLUQFA-UHFFFAOYSA-N
XLogP2.51
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine (CID 80794390) is 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine is CN(Cc1ccc(Br)cc1)c1nc(N)nc(Cl)n1.
What is the InChIKey of 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is VQGRKYYPGLUQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN5/c1-18(6-7-2-4-8(12)5-3-7)11-16-9(13)15-10(14)17-11/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 328.60 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromophenyl)methyl]-6-chloro-2-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80794390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).