4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine

C12H11BrN4 — CID 173487833

IUPAC4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine
SMILESCC(N)=C/C=N/c1ncnc2ccc(Br)cc12
InChIInChI=1S/C12H11BrN4/c1-8(14)4-5-15-12-10-6-9(13)2-3-11(10)16-7-17-12/h2-7H,14H2,1H3/b8-4?,15-5+
InChIKeyYRWUVZKQBRZSTG-GJAAKFAGSA-N
MW291.15 g/mol
LogP2.96
Rot. Bonds2

About 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine

4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine (PubChem CID 173487833) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine.

Molecular Properties

Compound Name4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine
PubChem CID173487833
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine
SMILESCC(N)=C/C=N/c1ncnc2ccc(Br)cc12
InChIInChI=1S/C12H11BrN4/c1-8(14)4-5-15-12-10-6-9(13)2-3-11(10)16-7-17-12/h2-7H,14H2,1H3/b8-4?,15-5+
InChIKeyYRWUVZKQBRZSTG-GJAAKFAGSA-N
XLogP2.96
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine?
The IUPAC name of 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine (CID 173487833) is 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine.
What is the SMILES notation for 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine?
The canonical SMILES for 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine is CC(N)=C/C=N/c1ncnc2ccc(Br)cc12.
What is the InChIKey of 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine?
The InChIKey is YRWUVZKQBRZSTG-GJAAKFAGSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-8(14)4-5-15-12-10-6-9(13)2-3-11(10)16-7-17-12/h2-7H,14H2,1H3/b8-4?,15-5+.
What are the key properties of 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine?
4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine has a molecular weight of 291.15 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine is sourced from PubChem (CID 173487833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).