5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine

C17H22BrN3O — CID 13075416

IUPAC5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine
SMILESCc1cc(C(C)C)ccc1OCCNc1ncnc(C)c1Br
InChIInChI=1S/C17H22BrN3O/c1-11(2)14-5-6-15(12(3)9-14)22-8-7-19-17-16(18)13(4)20-10-21-17/h5-6,9-11H,7-8H2,1-4H3,(H,19,20,21)
InChIKeySTVWDNTVKITLIJ-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.47
Rot. Bonds6

About 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine

5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine (PubChem CID 13075416) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine
PubChem CID13075416
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine
SMILESCc1cc(C(C)C)ccc1OCCNc1ncnc(C)c1Br
InChIInChI=1S/C17H22BrN3O/c1-11(2)14-5-6-15(12(3)9-14)22-8-7-19-17-16(18)13(4)20-10-21-17/h5-6,9-11H,7-8H2,1-4H3,(H,19,20,21)
InChIKeySTVWDNTVKITLIJ-UHFFFAOYSA-N
XLogP4.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-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 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine (CID 13075416) is 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine is Cc1cc(C(C)C)ccc1OCCNc1ncnc(C)c1Br.
What is the InChIKey of 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
The InChIKey is STVWDNTVKITLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-11(2)14-5-6-15(12(3)9-14)22-8-7-19-17-16(18)13(4)20-10-21-17/h5-6,9-11H,7-8H2,1-4H3,(H,19,20,21).
What are the key properties of 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine?
5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine has a molecular weight of 364.29 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-N-[2-(2-methyl-4-propan-2-ylphenoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 13075416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).