5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one

C14H18N4O — CID 175131514

IUPAC5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one
SMILESCCN1C=CC=CC(Nc2cnn(C)c(=O)c2C)=C1
InChIInChI=1S/C14H18N4O/c1-4-18-8-6-5-7-12(10-18)16-13-9-15-17(3)14(19)11(13)2/h5-10,16H,4H2,1-3H3
InChIKeyYJJFHZVOPSJVIW-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.75
Rot. Bonds3

About 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one

5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one (PubChem CID 175131514) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one
PubChem CID175131514
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one
SMILESCCN1C=CC=CC(Nc2cnn(C)c(=O)c2C)=C1
InChIInChI=1S/C14H18N4O/c1-4-18-8-6-5-7-12(10-18)16-13-9-15-17(3)14(19)11(13)2/h5-10,16H,4H2,1-3H3
InChIKeyYJJFHZVOPSJVIW-UHFFFAOYSA-N
XLogP1.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one?
The IUPAC name of 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one (CID 175131514) is 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one.
What is the SMILES notation for 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one?
The canonical SMILES for 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one is CCN1C=CC=CC(Nc2cnn(C)c(=O)c2C)=C1.
What is the InChIKey of 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one?
The InChIKey is YJJFHZVOPSJVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-4-18-8-6-5-7-12(10-18)16-13-9-15-17(3)14(19)11(13)2/h5-10,16H,4H2,1-3H3.
What are the key properties of 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one?
5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one has a molecular weight of 258.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylazepin-3-yl)amino]-2,4-dimethylpyridazin-3-one is sourced from PubChem (CID 175131514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).