4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one

C15H11BrClN3O — CID 166548251

IUPAC4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one
SMILESCN(c1cccc(Br)c1)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C15H11BrClN3O/c1-20(11-4-2-3-9(16)7-11)14-12-6-5-10(17)8-13(12)18-15(21)19-14/h2-8H,1H3,(H,18,19,21)
InChIKeyPTXIGXOCMKGZAJ-UHFFFAOYSA-N
MW364.63 g/mol
LogP4.11
Rot. Bonds2

About 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one

4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one (PubChem CID 166548251) has the molecular formula C15H11BrClN3O and a molecular weight of 364.63 g/mol. Its IUPAC name is 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one
PubChem CID166548251
Molecular FormulaC15H11BrClN3O
Molecular Weight364.63 g/mol
Exact Mass362.98
IUPAC Name4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one
SMILESCN(c1cccc(Br)c1)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C15H11BrClN3O/c1-20(11-4-2-3-9(16)7-11)14-12-6-5-10(17)8-13(12)18-15(21)19-14/h2-8H,1H3,(H,18,19,21)
InChIKeyPTXIGXOCMKGZAJ-UHFFFAOYSA-N
XLogP4.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one?
The IUPAC name of 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one (CID 166548251) is 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one.
What is the SMILES notation for 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one?
The canonical SMILES for 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one is CN(c1cccc(Br)c1)c1nc(=O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one?
The InChIKey is PTXIGXOCMKGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3O/c1-20(11-4-2-3-9(16)7-11)14-12-6-5-10(17)8-13(12)18-15(21)19-14/h2-8H,1H3,(H,18,19,21).
What are the key properties of 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one?
4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one has a molecular weight of 364.63 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-N-methylanilino)-7-chloro-1H-quinazolin-2-one is sourced from PubChem (CID 166548251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).