7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one

C12H6BrClN4OS — CID 177325644

IUPAC7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2[nH]c(=S)n1-c1ncncc1Cl
InChIInChI=1S/C12H6BrClN4OS/c13-6-1-2-7-9(3-6)17-12(20)18(11(7)19)10-8(14)4-15-5-16-10/h1-5H,(H,17,20)
InChIKeyAMMDIFCLKYCFRQ-UHFFFAOYSA-N
MW369.63 g/mol
LogP3.25
Rot. Bonds1

About 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one

7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 177325644) has the molecular formula C12H6BrClN4OS and a molecular weight of 369.63 g/mol. Its IUPAC name is 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID177325644
Molecular FormulaC12H6BrClN4OS
Molecular Weight369.63 g/mol
Exact Mass367.91
IUPAC Name7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2[nH]c(=S)n1-c1ncncc1Cl
InChIInChI=1S/C12H6BrClN4OS/c13-6-1-2-7-9(3-6)17-12(20)18(11(7)19)10-8(14)4-15-5-16-10/h1-5H,(H,17,20)
InChIKeyAMMDIFCLKYCFRQ-UHFFFAOYSA-N
XLogP3.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-(3-chloro-2-pyridinyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325795
7-bromo-3-(2-chlorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325807
7-bromo-3-[2-chloro-3-(dimethylamino)phenyl]-2-sulfanylidene-1H-quinazolin-4-one;ethane
CID 177325819
7-bromo-3-(2-methoxyphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 177325664
7-bromo-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588976
3-benzyl-7-bromo-2-sulfanylidene-1H-quinazolin-4-one
CID 177325632
6-bromo-3-(4-bromophenyl)-1H-benzimidazole-2-thione
CID 43660812
6-bromo-3-(2-chlorophenyl)-1H-benzimidazole-2-thione
CID 43660780
6-bromo-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
CID 786570
6-bromo-3-(4-bromo-3-chlorophenyl)-1H-benzimidazole-2-thione
CID 107613862
3-(5-bromo-2-chlorophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301383
6-bromo-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104727500

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 177325644) is 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccc(Br)cc2[nH]c(=S)n1-c1ncncc1Cl.
What is the InChIKey of 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is AMMDIFCLKYCFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN4OS/c13-6-1-2-7-9(3-6)17-12(20)18(11(7)19)10-8(14)4-15-5-16-10/h1-5H,(H,17,20).
What are the key properties of 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one?
7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 369.63 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(5-chloropyrimidin-4-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 177325644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).