7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline

C9H4BrClF2N2S — CID 169181849

IUPAC7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline
SMILESCSc1nc(Cl)c2c(F)cc(Br)c(F)c2n1
InChIInChI=1S/C9H4BrClF2N2S/c1-16-9-14-7-5(8(11)15-9)4(12)2-3(10)6(7)13/h2H,1H3
InChIKeyRNAFCLYQLRYHPQ-UHFFFAOYSA-N
MW325.57 g/mol
LogP4.05
Rot. Bonds1

About 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline

7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline (PubChem CID 169181849) has the molecular formula C9H4BrClF2N2S and a molecular weight of 325.57 g/mol. Its IUPAC name is 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline.

Molecular Properties

Compound Name7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline
PubChem CID169181849
Molecular FormulaC9H4BrClF2N2S
Molecular Weight325.57 g/mol
Exact Mass323.89
IUPAC Name7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline
SMILESCSc1nc(Cl)c2c(F)cc(Br)c(F)c2n1
InChIInChI=1S/C9H4BrClF2N2S/c1-16-9-14-7-5(8(11)15-9)4(12)2-3(10)6(7)13/h2H,1H3
InChIKeyRNAFCLYQLRYHPQ-UHFFFAOYSA-N
XLogP4.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline?
The IUPAC name of 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline (CID 169181849) is 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline.
What is the SMILES notation for 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline?
The canonical SMILES for 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline is CSc1nc(Cl)c2c(F)cc(Br)c(F)c2n1.
What is the InChIKey of 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline?
The InChIKey is RNAFCLYQLRYHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF2N2S/c1-16-9-14-7-5(8(11)15-9)4(12)2-3(10)6(7)13/h2H,1H3.
What are the key properties of 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline?
7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline has a molecular weight of 325.57 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-5,8-difluoro-2-methylsulfanylquinazoline is sourced from PubChem (CID 169181849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).