7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine

C13H14BrClFN5 — CID 170099902

IUPAC7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine
SMILESCN(C)C1CN(c2nc(N)c3cc(Cl)c(Br)c(F)c3n2)C1
InChIInChI=1S/C13H14BrClFN5/c1-20(2)6-4-21(5-6)13-18-11-7(12(17)19-13)3-8(15)9(14)10(11)16/h3,6H,4-5H2,1-2H3,(H2,17,18,19)
InChIKeyZPDMMNIBTUHQMJ-UHFFFAOYSA-N
MW374.65 g/mol
LogP2.52
Rot. Bonds2

About 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine

7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine (PubChem CID 170099902) has the molecular formula C13H14BrClFN5 and a molecular weight of 374.65 g/mol. Its IUPAC name is 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine.

Molecular Properties

Compound Name7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine
PubChem CID170099902
Molecular FormulaC13H14BrClFN5
Molecular Weight374.65 g/mol
Exact Mass373.01
IUPAC Name7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine
SMILESCN(C)C1CN(c2nc(N)c3cc(Cl)c(Br)c(F)c3n2)C1
InChIInChI=1S/C13H14BrClFN5/c1-20(2)6-4-21(5-6)13-18-11-7(12(17)19-13)3-8(15)9(14)10(11)16/h3,6H,4-5H2,1-2H3,(H2,17,18,19)
InChIKeyZPDMMNIBTUHQMJ-UHFFFAOYSA-N
XLogP2.52
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine?
The IUPAC name of 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine (CID 170099902) is 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine.
What is the SMILES notation for 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine?
The canonical SMILES for 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine is CN(C)C1CN(c2nc(N)c3cc(Cl)c(Br)c(F)c3n2)C1.
What is the InChIKey of 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine?
The InChIKey is ZPDMMNIBTUHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFN5/c1-20(2)6-4-21(5-6)13-18-11-7(12(17)19-13)3-8(15)9(14)10(11)16/h3,6H,4-5H2,1-2H3,(H2,17,18,19).
What are the key properties of 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine?
7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine has a molecular weight of 374.65 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-amine is sourced from PubChem (CID 170099902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).