2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine

C20H30BrN5 — CID 10645784

IUPAC2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine
SMILESCCC(CC)Nc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C20H30BrN5/c1-7-16(8-2)24-19-22-14(6)23-20(25-19)26(9-3)18-11-10-15(13(4)5)12-17(18)21/h10-13,16H,7-9H2,1-6H3,(H,22,23,24,25)
InChIKeyCGZMMPDDABBHIX-UHFFFAOYSA-N
MW420.40 g/mol
LogP5.82
Rot. Bonds8

About 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine

2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine (PubChem CID 10645784) has the molecular formula C20H30BrN5 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine
PubChem CID10645784
Molecular FormulaC20H30BrN5
Molecular Weight420.40 g/mol
Exact Mass419.17
IUPAC Name2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine
SMILESCCC(CC)Nc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C20H30BrN5/c1-7-16(8-2)24-19-22-14(6)23-20(25-19)26(9-3)18-11-10-15(13(4)5)12-17(18)21/h10-13,16H,7-9H2,1-6H3,(H,22,23,24,25)
InChIKeyCGZMMPDDABBHIX-UHFFFAOYSA-N
XLogP5.82
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
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)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine (CID 10645784) is 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine is CCC(CC)Nc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is CGZMMPDDABBHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN5/c1-7-16(8-2)24-19-22-14(6)23-20(25-19)26(9-3)18-11-10-15(13(4)5)12-17(18)21/h10-13,16H,7-9H2,1-6H3,(H,22,23,24,25).
What are the key properties of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine?
2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 420.40 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 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)-2-N-ethyl-6-methyl-4-N-pentan-3-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10645784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).