4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine

C19H15BrN4O — CID 87658145

IUPAC4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine
SMILESCc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)o1
InChIInChI=1S/C19H15BrN4O/c1-12-7-10-17(25-12)13-8-9-16-15(11-13)18(23-19(21)22-16)24(20)14-5-3-2-4-6-14/h2-11H,1H3,(H2,21,22,23)
InChIKeyCBMJLYUOEOKBES-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.23
Rot. Bonds3

About 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine

4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 87658145) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine
PubChem CID87658145
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine
SMILESCc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)o1
InChIInChI=1S/C19H15BrN4O/c1-12-7-10-17(25-12)13-8-9-16-15(11-13)18(23-19(21)22-16)24(20)14-5-3-2-4-6-14/h2-11H,1H3,(H2,21,22,23)
InChIKeyCBMJLYUOEOKBES-UHFFFAOYSA-N
XLogP5.23
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.23
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-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine (CID 87658145) is 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine is Cc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)o1.
What is the InChIKey of 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is CBMJLYUOEOKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O/c1-12-7-10-17(25-12)13-8-9-16-15(11-13)18(23-19(21)22-16)24(20)14-5-3-2-4-6-14/h2-11H,1H3,(H2,21,22,23).
What are the key properties of 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine?
4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 395.26 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 87658145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).