7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline

C13H13BrClFN4O — CID 165123929

IUPAC7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline
SMILESCOc1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C13H13BrClFN4O/c1-21-13-18-11-7(6-8(15)9(14)10(11)16)12(19-13)20-4-2-17-3-5-20/h6,17H,2-5H2,1H3
InChIKeySYPMTCAABXQKGY-UHFFFAOYSA-N
MW375.63 g/mol
LogP2.60
Rot. Bonds2

About 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline

7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline (PubChem CID 165123929) has the molecular formula C13H13BrClFN4O and a molecular weight of 375.63 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline
PubChem CID165123929
Molecular FormulaC13H13BrClFN4O
Molecular Weight375.63 g/mol
Exact Mass373.99
IUPAC Name7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline
SMILESCOc1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C13H13BrClFN4O/c1-21-13-18-11-7(6-8(15)9(14)10(11)16)12(19-13)20-4-2-17-3-5-20/h6,17H,2-5H2,1H3
InChIKeySYPMTCAABXQKGY-UHFFFAOYSA-N
XLogP2.60
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 52.60
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-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline 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-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline (CID 165123929) is 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline is COc1nc(N2CCNCC2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline?
The InChIKey is SYPMTCAABXQKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFN4O/c1-21-13-18-11-7(6-8(15)9(14)10(11)16)12(19-13)20-4-2-17-3-5-20/h6,17H,2-5H2,1H3.
What are the key properties of 7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline?
7-bromo-6-chloro-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline has a molecular weight of 375.63 g/mol, XLogP of 2.60, 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-8-fluoro-2-methoxy-4-piperazin-1-ylquinazoline is sourced from PubChem (CID 165123929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).