ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate

C10H10N4O3S — CID 12999150

IUPACethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2nc(SC)ncc2c1=O
InChIInChI=1S/C10H10N4O3S/c1-3-17-9(16)6-7(15)5-4-11-10(18-2)12-8(5)14-13-6/h4H,3H2,1-2H3,(H,11,12,14,15)
InChIKeyNJRODLOWSIOGRO-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.61
Rot. Bonds3

About ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate

ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate (PubChem CID 12999150) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
PubChem CID12999150
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Nameethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2nc(SC)ncc2c1=O
InChIInChI=1S/C10H10N4O3S/c1-3-17-9(16)6-7(15)5-4-11-10(18-2)12-8(5)14-13-6/h4H,3H2,1-2H3,(H,11,12,14,15)
InChIKeyNJRODLOWSIOGRO-UHFFFAOYSA-N
XLogP0.61
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
The IUPAC name of ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate (CID 12999150) is ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate is CCOC(=O)c1n[nH]c2nc(SC)ncc2c1=O.
What is the InChIKey of ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
The InChIKey is NJRODLOWSIOGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-3-17-9(16)6-7(15)5-4-11-10(18-2)12-8(5)14-13-6/h4H,3H2,1-2H3,(H,11,12,14,15).
What are the key properties of ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate has a molecular weight of 266.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate is sourced from PubChem (CID 12999150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).