2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one

C16H9BrClF3N2O — CID 137108947

IUPAC2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one
SMILESCc1c(Cl)ccc2c(=O)[nH]c(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H9BrClF3N2O/c1-7-12(18)3-2-11-13(7)22-14(23-15(11)24)8-4-9(16(19,20)21)6-10(17)5-8/h2-6H,1H3,(H,22,23,24)
InChIKeyMPRWUGQRUQYOEU-UHFFFAOYSA-N
MW417.61 g/mol
LogP5.33
Rot. Bonds1

About 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one

2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one (PubChem CID 137108947) has the molecular formula C16H9BrClF3N2O and a molecular weight of 417.61 g/mol. Its IUPAC name is 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one
PubChem CID137108947
Molecular FormulaC16H9BrClF3N2O
Molecular Weight417.61 g/mol
Exact Mass415.95
IUPAC Name2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one
SMILESCc1c(Cl)ccc2c(=O)[nH]c(-c3cc(Br)cc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H9BrClF3N2O/c1-7-12(18)3-2-11-13(7)22-14(23-15(11)24)8-4-9(16(19,20)21)6-10(17)5-8/h2-6H,1H3,(H,22,23,24)
InChIKeyMPRWUGQRUQYOEU-UHFFFAOYSA-N
XLogP5.33
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one (CID 137108947) is 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one is Cc1c(Cl)ccc2c(=O)[nH]c(-c3cc(Br)cc(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one?
The InChIKey is MPRWUGQRUQYOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF3N2O/c1-7-12(18)3-2-11-13(7)22-14(23-15(11)24)8-4-9(16(19,20)21)6-10(17)5-8/h2-6H,1H3,(H,22,23,24).
What are the key properties of 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one?
2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one has a molecular weight of 417.61 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(trifluoromethyl)phenyl]-7-chloro-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 137108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).