5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one

C13H23ClN4O — CID 114446320

IUPAC5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N(C)CC(C)(C)CN)c(Cl)c1=O
InChIInChI=1S/C13H23ClN4O/c1-9(2)18-12(19)11(14)10(6-16-18)17(5)8-13(3,4)7-15/h6,9H,7-8,15H2,1-5H3
InChIKeyRNYRBUBBHJJWIO-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.90
Rot. Bonds5

About 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one

5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one (PubChem CID 114446320) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
PubChem CID114446320
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N(C)CC(C)(C)CN)c(Cl)c1=O
InChIInChI=1S/C13H23ClN4O/c1-9(2)18-12(19)11(14)10(6-16-18)17(5)8-13(3,4)7-15/h6,9H,7-8,15H2,1-5H3
InChIKeyRNYRBUBBHJJWIO-UHFFFAOYSA-N
XLogP1.90
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-aminoethyl(methyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114444670
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
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
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
5-[(1-amino-4-methylpentan-2-yl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114445270
4-chloro-5-[ethyl(pyrrolidin-2-ylmethyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106619175
5-[2-aminoethyl(methyl)amino]-4-chloro-2-propylpyridazin-3-one
CID 114444669
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-difluoroethanamine
CID 115034214
4,5-dichloro-2-[1-(dimethylamino)ethyl]pyridazin-3-one
CID 19817595

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one (CID 114446320) is 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(N(C)CC(C)(C)CN)c(Cl)c1=O.
What is the InChIKey of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
The InChIKey is RNYRBUBBHJJWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-9(2)18-12(19)11(14)10(6-16-18)17(5)8-13(3,4)7-15/h6,9H,7-8,15H2,1-5H3.
What are the key properties of 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one?
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one has a molecular weight of 286.81 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2,2-dimethylpropyl)-methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114446320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).