4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine

C19H14BrN5 — CID 87657042

IUPAC4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3ccncc3)ccc2n1
InChIInChI=1S/C19H14BrN5/c20-25(15-4-2-1-3-5-15)18-16-12-14(13-8-10-22-11-9-13)6-7-17(16)23-19(21)24-18/h1-12H,(H2,21,23,24)
InChIKeyZQQUCBFTKNRWAA-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.72
Rot. Bonds3

About 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine

4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine (PubChem CID 87657042) has the molecular formula C19H14BrN5 and a molecular weight of 392.26 g/mol. Its IUPAC name is 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine
PubChem CID87657042
Molecular FormulaC19H14BrN5
Molecular Weight392.26 g/mol
Exact Mass391.04
IUPAC Name4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine
SMILESNc1nc(N(Br)c2ccccc2)c2cc(-c3ccncc3)ccc2n1
InChIInChI=1S/C19H14BrN5/c20-25(15-4-2-1-3-5-15)18-16-12-14(13-8-10-22-11-9-13)6-7-17(16)23-19(21)24-18/h1-12H,(H2,21,23,24)
InChIKeyZQQUCBFTKNRWAA-UHFFFAOYSA-N
XLogP4.72
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.72
H-Bond Donors ≤ 51
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-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine?
The IUPAC name of 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine (CID 87657042) is 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine is Nc1nc(N(Br)c2ccccc2)c2cc(-c3ccncc3)ccc2n1.
What is the InChIKey of 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine?
The InChIKey is ZQQUCBFTKNRWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5/c20-25(15-4-2-1-3-5-15)18-16-12-14(13-8-10-22-11-9-13)6-7-17(16)23-19(21)24-18/h1-12H,(H2,21,23,24).
What are the key properties of 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine?
4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine has a molecular weight of 392.26 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 87657042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).