2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one

C14H12N4OS — CID 135449121

IUPAC2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccnnc3)c2c(=O)[nH]1
InChIInChI=1S/C14H12N4OS/c1-8-3-4-11-12(14(19)18-9(2)17-11)13(8)20-10-5-6-15-16-7-10/h3-7H,1-2H3,(H,17,18,19)
InChIKeyQAWFAVXHJJBIED-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.48
Rot. Bonds2

About 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one

2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one (PubChem CID 135449121) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one
PubChem CID135449121
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccnnc3)c2c(=O)[nH]1
InChIInChI=1S/C14H12N4OS/c1-8-3-4-11-12(14(19)18-9(2)17-11)13(8)20-10-5-6-15-16-7-10/h3-7H,1-2H3,(H,17,18,19)
InChIKeyQAWFAVXHJJBIED-UHFFFAOYSA-N
XLogP2.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one (CID 135449121) is 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one is Cc1nc2ccc(C)c(Sc3ccnnc3)c2c(=O)[nH]1.
What is the InChIKey of 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one?
The InChIKey is QAWFAVXHJJBIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-8-3-4-11-12(14(19)18-9(2)17-11)13(8)20-10-5-6-15-16-7-10/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one?
2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one has a molecular weight of 284.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-pyridazin-4-ylsulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 135449121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).