4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine

C21H18BrN5 — CID 87658499

IUPAC4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine
SMILESCNc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cc1
InChIInChI=1S/C21H18BrN5/c1-24-16-10-7-14(8-11-16)15-9-12-19-18(13-15)20(26-21(23)25-19)27(22)17-5-3-2-4-6-17/h2-13,24H,1H3,(H2,23,25,26)
InChIKeyYWDRZYIWBJIFIE-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.37
Rot. Bonds4

About 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine

4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine (PubChem CID 87658499) has the molecular formula C21H18BrN5 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine
PubChem CID87658499
Molecular FormulaC21H18BrN5
Molecular Weight420.31 g/mol
Exact Mass419.07
IUPAC Name4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine
SMILESCNc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cc1
InChIInChI=1S/C21H18BrN5/c1-24-16-10-7-14(8-11-16)15-9-12-19-18(13-15)20(26-21(23)25-19)27(22)17-5-3-2-4-6-17/h2-13,24H,1H3,(H2,23,25,26)
InChIKeyYWDRZYIWBJIFIE-UHFFFAOYSA-N
XLogP5.37
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine (CID 87658499) is 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine is CNc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cc1.
What is the InChIKey of 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is YWDRZYIWBJIFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5/c1-24-16-10-7-14(8-11-16)15-9-12-19-18(13-15)20(26-21(23)25-19)27(22)17-5-3-2-4-6-17/h2-13,24H,1H3,(H2,23,25,26).
What are the key properties of 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine?
4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 420.31 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 87658499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).