2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine

C21H32BrN5 — CID 10694122

IUPAC2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCN(CC)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C21H32BrN5/c1-7-10-13-26(8-2)20-23-16(6)24-21(25-20)27(9-3)19-12-11-17(15(4)5)14-18(19)22/h11-12,14-15H,7-10,13H2,1-6H3
InChIKeyHMLCDCVNIHLWSH-UHFFFAOYSA-N
MW434.43 g/mol
LogP5.85
Rot. Bonds9

About 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine

2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 10694122) has the molecular formula C21H32BrN5 and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID10694122
Molecular FormulaC21H32BrN5
Molecular Weight434.43 g/mol
Exact Mass433.18
IUPAC Name2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCCCCN(CC)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C21H32BrN5/c1-7-10-13-26(8-2)20-23-16(6)24-21(25-20)27(9-3)19-12-11-17(15(4)5)14-18(19)22/h11-12,14-15H,7-10,13H2,1-6H3
InChIKeyHMLCDCVNIHLWSH-UHFFFAOYSA-N
XLogP5.85
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine (CID 10694122) is 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine is CCCCN(CC)c1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HMLCDCVNIHLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN5/c1-7-10-13-26(8-2)20-23-16(6)24-21(25-20)27(9-3)19-12-11-17(15(4)5)14-18(19)22/h11-12,14-15H,7-10,13H2,1-6H3.
What are the key properties of 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine?
2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 434.43 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-4-propan-2-ylphenyl)-4-N-butyl-2-N,4-N-diethyl-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10694122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).