5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one

C13H23ClN4O — CID 114446774

IUPAC5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCCC(N)(CC)CNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C13H23ClN4O/c1-5-13(15,6-2)8-16-10-7-17-18(9(3)4)12(19)11(10)14/h7,9,16H,5-6,8,15H2,1-4H3
InChIKeyOSOACZFBKTWYNE-UHFFFAOYSA-N
MW286.81 g/mol
LogP2.41
Rot. Bonds6

About 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one

5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114446774) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114446774
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCCC(N)(CC)CNc1cnn(C(C)C)c(=O)c1Cl
InChIInChI=1S/C13H23ClN4O/c1-5-13(15,6-2)8-16-10-7-17-18(9(3)4)12(19)11(10)14/h7,9,16H,5-6,8,15H2,1-4H3
InChIKeyOSOACZFBKTWYNE-UHFFFAOYSA-N
XLogP2.41
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
4-chloro-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114440377
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048168
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
CID 107296696
5-[(1-amino-4-methylpentan-2-yl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114445270

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114446774) is 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one is CCC(N)(CC)CNc1cnn(C(C)C)c(=O)c1Cl.
What is the InChIKey of 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is OSOACZFBKTWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-5-13(15,6-2)8-16-10-7-17-18(9(3)4)12(19)11(10)14/h7,9,16H,5-6,8,15H2,1-4H3.
What are the key properties of 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one?
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 286.81 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114446774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).