4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine

C22H19BrN4 — CID 45382118

IUPAC4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine
SMILESBrc1cccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C22H19BrN4/c23-18-10-6-9-17(13-18)15-25-22-26-20-12-5-4-11-19(20)21(27-22)24-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,24,25,26,27)
InChIKeyLOIVRYJSWASAAX-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.62
Rot. Bonds6

About 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine

4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine (PubChem CID 45382118) has the molecular formula C22H19BrN4 and a molecular weight of 419.33 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine
PubChem CID45382118
Molecular FormulaC22H19BrN4
Molecular Weight419.33 g/mol
Exact Mass418.08
IUPAC Name4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine
SMILESBrc1cccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C22H19BrN4/c23-18-10-6-9-17(13-18)15-25-22-26-20-12-5-4-11-19(20)21(27-22)24-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,24,25,26,27)
InChIKeyLOIVRYJSWASAAX-UHFFFAOYSA-N
XLogP5.62
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine (CID 45382118) is 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine is Brc1cccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is LOIVRYJSWASAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4/c23-18-10-6-9-17(13-18)15-25-22-26-20-12-5-4-11-19(20)21(27-22)24-14-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,24,25,26,27).
What are the key properties of 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine?
4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 419.33 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 45382118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).