5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine

C18H18BrN5 — CID 11668111

IUPAC5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C18H18BrN5/c1-24(2)15-10-8-14(9-11-15)22-18-20-12-16(19)17(23-18)21-13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeyXUGPRGXTXMBSIA-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.79
Rot. Bonds5

About 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine

5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 11668111) has the molecular formula C18H18BrN5 and a molecular weight of 384.28 g/mol. Its IUPAC name is 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID11668111
Molecular FormulaC18H18BrN5
Molecular Weight384.28 g/mol
Exact Mass383.07
IUPAC Name5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C18H18BrN5/c1-24(2)15-10-8-14(9-11-15)22-18-20-12-16(19)17(23-18)21-13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,20,21,22,23)
InChIKeyXUGPRGXTXMBSIA-UHFFFAOYSA-N
XLogP4.79
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine (CID 11668111) is 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine is CN(C)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is XUGPRGXTXMBSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5/c1-24(2)15-10-8-14(9-11-15)22-18-20-12-16(19)17(23-18)21-13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,20,21,22,23).
What are the key properties of 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine?
5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 384.28 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 11668111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).