2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one

C18H18Br2N4O — CID 135895154

IUPAC2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
InChIInChI=1S/C18H18Br2N4O/c19-13-8-12(9-14(20)10-13)11-21-6-3-7-22-18-23-16-5-2-1-4-15(16)17(25)24-18/h1-2,4-5,8-10,21H,3,6-7,11H2,(H2,22,23,24,25)
InChIKeyRPJDZINHBYUYQN-UHFFFAOYSA-N
MW466.18 g/mol
LogP4.04
Rot. Bonds7

About 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one

2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one (PubChem CID 135895154) has the molecular formula C18H18Br2N4O and a molecular weight of 466.18 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one
PubChem CID135895154
Molecular FormulaC18H18Br2N4O
Molecular Weight466.18 g/mol
Exact Mass463.98
IUPAC Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
InChIInChI=1S/C18H18Br2N4O/c19-13-8-12(9-14(20)10-13)11-21-6-3-7-22-18-23-16-5-2-1-4-15(16)17(25)24-18/h1-2,4-5,8-10,21H,3,6-7,11H2,(H2,22,23,24,25)
InChIKeyRPJDZINHBYUYQN-UHFFFAOYSA-N
XLogP4.04
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.18
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one (CID 135895154) is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12.
What is the InChIKey of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one?
The InChIKey is RPJDZINHBYUYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N4O/c19-13-8-12(9-14(20)10-13)11-21-6-3-7-22-18-23-16-5-2-1-4-15(16)17(25)24-18/h1-2,4-5,8-10,21H,3,6-7,11H2,(H2,22,23,24,25).
What are the key properties of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one?
2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one has a molecular weight of 466.18 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 135895154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).