5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol

C17H15BrN4O — CID 24949698

IUPAC5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1ccc(Nc2ccnc(Nc3cccc(Br)c3)n2)cc1O
InChIInChI=1S/C17H15BrN4O/c1-11-5-6-14(10-15(11)23)20-16-7-8-19-17(22-16)21-13-4-2-3-12(18)9-13/h2-10,23H,1H3,(H2,19,20,21,22)
InChIKeyCEXKXUHVXAGOLB-UHFFFAOYSA-N
MW371.24 g/mol
LogP4.74
Rot. Bonds4

About 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol

5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol (PubChem CID 24949698) has the molecular formula C17H15BrN4O and a molecular weight of 371.24 g/mol. Its IUPAC name is 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol
PubChem CID24949698
Molecular FormulaC17H15BrN4O
Molecular Weight371.24 g/mol
Exact Mass370.04
IUPAC Name5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol
SMILESCc1ccc(Nc2ccnc(Nc3cccc(Br)c3)n2)cc1O
InChIInChI=1S/C17H15BrN4O/c1-11-5-6-14(10-15(11)23)20-16-7-8-19-17(22-16)21-13-4-2-3-12(18)9-13/h2-10,23H,1H3,(H2,19,20,21,22)
InChIKeyCEXKXUHVXAGOLB-UHFFFAOYSA-N
XLogP4.74
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol 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-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The IUPAC name of 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol (CID 24949698) is 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol.
What is the SMILES notation for 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The canonical SMILES for 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol is Cc1ccc(Nc2ccnc(Nc3cccc(Br)c3)n2)cc1O.
What is the InChIKey of 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol?
The InChIKey is CEXKXUHVXAGOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O/c1-11-5-6-14(10-15(11)23)20-16-7-8-19-17(22-16)21-13-4-2-3-12(18)9-13/h2-10,23H,1H3,(H2,19,20,21,22).
What are the key properties of 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol?
5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol has a molecular weight of 371.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromoanilino)pyrimidin-4-yl]amino]-2-methylphenol is sourced from PubChem (CID 24949698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).