6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one

C16H18N8O3S — CID 34888394

IUPAC6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCCNc1nc(Oc2ccc(=O)n(C)n2)nc(Sc2ccc(OCC)nn2)n1
InChIInChI=1S/C16H18N8O3S/c1-4-17-14-18-15(27-11-7-9-13(25)24(3)23-11)20-16(19-14)28-12-8-6-10(21-22-12)26-5-2/h6-9H,4-5H2,1-3H3,(H,17,18,19,20)
InChIKeyKLBFHGFSUOTVOV-UHFFFAOYSA-N
MW402.44 g/mol
LogP1.53
Rot. Bonds8

About 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one

6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 34888394) has the molecular formula C16H18N8O3S and a molecular weight of 402.44 g/mol. Its IUPAC name is 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
PubChem CID34888394
Molecular FormulaC16H18N8O3S
Molecular Weight402.44 g/mol
Exact Mass402.12
IUPAC Name6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCCNc1nc(Oc2ccc(=O)n(C)n2)nc(Sc2ccc(OCC)nn2)n1
InChIInChI=1S/C16H18N8O3S/c1-4-17-14-18-15(27-11-7-9-13(25)24(3)23-11)20-16(19-14)28-12-8-6-10(21-22-12)26-5-2/h6-9H,4-5H2,1-3H3,(H,17,18,19,20)
InChIKeyKLBFHGFSUOTVOV-UHFFFAOYSA-N
XLogP1.53
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (CID 34888394) is 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is CCNc1nc(Oc2ccc(=O)n(C)n2)nc(Sc2ccc(OCC)nn2)n1.
What is the InChIKey of 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is KLBFHGFSUOTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O3S/c1-4-17-14-18-15(27-11-7-9-13(25)24(3)23-11)20-16(19-14)28-12-8-6-10(21-22-12)26-5-2/h6-9H,4-5H2,1-3H3,(H,17,18,19,20).
What are the key properties of 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 402.44 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(6-ethoxypyridazin-3-yl)sulfanyl-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 34888394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).