6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one

C13H18N6O3 — CID 933890

IUPAC6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCC[C@@H](C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H18N6O3/c1-5-8(2)14-11-15-12(21-4)17-13(16-11)22-9-6-7-10(20)19(3)18-9/h6-8H,5H2,1-4H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyRNEHRVYIBRNYIE-MRVPVSSYSA-N
MW306.33 g/mol
LogP0.98
Rot. Bonds6

About 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one

6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 933890) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
PubChem CID933890
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one
SMILESCC[C@@H](C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1
InChIInChI=1S/C13H18N6O3/c1-5-8(2)14-11-15-12(21-4)17-13(16-11)22-9-6-7-10(20)19(3)18-9/h6-8H,5H2,1-4H3,(H,14,15,16,17)/t8-/m1/s1
InChIKeyRNEHRVYIBRNYIE-MRVPVSSYSA-N
XLogP0.98
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one (CID 933890) is 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is CC[C@@H](C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1.
What is the InChIKey of 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is RNEHRVYIBRNYIE-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-5-8(2)14-11-15-12(21-4)17-13(16-11)22-9-6-7-10(20)19(3)18-9/h6-8H,5H2,1-4H3,(H,14,15,16,17)/t8-/m1/s1.
What are the key properties of 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one?
6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 306.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(2R)-butan-2-yl]amino]-6-methoxy-1,3,5-triazin-2-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 933890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).