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

C18H24BrN5 — CID 10572455

IUPAC2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C18H24BrN5/c1-6-10-20-17-21-13(5)22-18(23-17)24(7-2)16-9-8-14(12(3)4)11-15(16)19/h6,8-9,11-12H,1,7,10H2,2-5H3,(H,20,21,22,23)
InChIKeyLWHQWVIVVJUSMB-UHFFFAOYSA-N
MW390.33 g/mol
LogP4.82
Rot. Bonds7

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

2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 10572455) has the molecular formula C18H24BrN5 and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-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-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID10572455
Molecular FormulaC18H24BrN5
Molecular Weight390.33 g/mol
Exact Mass389.12
IUPAC Name2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C18H24BrN5/c1-6-10-20-17-21-13(5)22-18(23-17)24(7-2)16-9-8-14(12(3)4)11-15(16)19/h6,8-9,11-12H,1,7,10H2,2-5H3,(H,20,21,22,23)
InChIKeyLWHQWVIVVJUSMB-UHFFFAOYSA-N
XLogP4.82
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enyl-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-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 10572455) is 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(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-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is LWHQWVIVVJUSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5/c1-6-10-20-17-21-13(5)22-18(23-17)24(7-2)16-9-8-14(12(3)4)11-15(16)19/h6,8-9,11-12H,1,7,10H2,2-5H3,(H,20,21,22,23).
What are the key properties of 2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
2-N-(2-bromo-4-propan-2-ylphenyl)-2-N-ethyl-6-methyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 390.33 g/mol, XLogP of 4.82, 7 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-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10572455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).