[3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol

C21H16BrClN4O — CID 87657025

IUPAC[3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3cc(CO)ccc3Cl)ccc2n1
InChIInChI=1S/C21H16BrClN4O/c22-27(15-4-2-1-3-5-15)20-17-11-14(7-9-19(17)25-21(24)26-20)16-10-13(12-28)6-8-18(16)23/h1-11,28H,12H2,(H2,24,25,26)
InChIKeyMVYBECJGQNKVAT-UHFFFAOYSA-N
MW455.74 g/mol
LogP5.47
Rot. Bonds4

About [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol

[3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol (PubChem CID 87657025) has the molecular formula C21H16BrClN4O and a molecular weight of 455.74 g/mol. Its IUPAC name is [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol.

Molecular Properties

Compound Name[3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol
PubChem CID87657025
Molecular FormulaC21H16BrClN4O
Molecular Weight455.74 g/mol
Exact Mass454.02
IUPAC Name[3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3cc(CO)ccc3Cl)ccc2n1
InChIInChI=1S/C21H16BrClN4O/c22-27(15-4-2-1-3-5-15)20-17-11-14(7-9-19(17)25-21(24)26-20)16-10-13(12-28)6-8-18(16)23/h1-11,28H,12H2,(H2,24,25,26)
InChIKeyMVYBECJGQNKVAT-UHFFFAOYSA-N
XLogP5.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.74
LogP ≤ 55.47
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 [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol?
The IUPAC name of [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol (CID 87657025) is [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol.
What is the SMILES notation for [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol?
The canonical SMILES for [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol is Nc1nc(N(Br)c2ccccc2)c2cc(-c3cc(CO)ccc3Cl)ccc2n1.
What is the InChIKey of [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol?
The InChIKey is MVYBECJGQNKVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O/c22-27(15-4-2-1-3-5-15)20-17-11-14(7-9-19(17)25-21(24)26-20)16-10-13(12-28)6-8-18(16)23/h1-11,28H,12H2,(H2,24,25,26).
What are the key properties of [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol?
[3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol has a molecular weight of 455.74 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]-4-chlorophenyl]methanol is sourced from PubChem (CID 87657025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).