3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one

C13H19N7O2 — CID 3155238

IUPAC3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
SMILESCCNc1nc(NC(C)CC)nc(Oc2ccc(=O)[nH]n2)n1
InChIInChI=1S/C13H19N7O2/c1-4-8(3)15-12-16-11(14-5-2)17-13(18-12)22-10-7-6-9(21)19-20-10/h6-8H,4-5H2,1-3H3,(H,19,21)(H2,14,15,16,17,18)
InChIKeyMUVUJRGEJMJUIA-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.39
Rot. Bonds7

About 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one

3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one (PubChem CID 3155238) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
PubChem CID3155238
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
SMILESCCNc1nc(NC(C)CC)nc(Oc2ccc(=O)[nH]n2)n1
InChIInChI=1S/C13H19N7O2/c1-4-8(3)15-12-16-11(14-5-2)17-13(18-12)22-10-7-6-9(21)19-20-10/h6-8H,4-5H2,1-3H3,(H,19,21)(H2,14,15,16,17,18)
InChIKeyMUVUJRGEJMJUIA-UHFFFAOYSA-N
XLogP1.39
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one (CID 3155238) is 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one is CCNc1nc(NC(C)CC)nc(Oc2ccc(=O)[nH]n2)n1.
What is the InChIKey of 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
The InChIKey is MUVUJRGEJMJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-4-8(3)15-12-16-11(14-5-2)17-13(18-12)22-10-7-6-9(21)19-20-10/h6-8H,4-5H2,1-3H3,(H,19,21)(H2,14,15,16,17,18).
What are the key properties of 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one?
3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one has a molecular weight of 305.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(butan-2-ylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one is sourced from PubChem (CID 3155238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).