4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one

C13H23ClN4OS — CID 114438333

IUPAC4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCSCC(C)CNc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C13H23ClN4OS/c1-10(9-20-4)7-15-11-8-16-18(6-5-17(2)3)13(19)12(11)14/h8,10,15H,5-7,9H2,1-4H3
InChIKeyTYUCHYBGQGKPRN-UHFFFAOYSA-N
MW318.87 g/mol
LogP1.87
Rot. Bonds8

About 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one

4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one (PubChem CID 114438333) has the molecular formula C13H23ClN4OS and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
PubChem CID114438333
Molecular FormulaC13H23ClN4OS
Molecular Weight318.87 g/mol
Exact Mass318.13
IUPAC Name4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCSCC(C)CNc1cnn(CCN(C)C)c(=O)c1Cl
InChIInChI=1S/C13H23ClN4OS/c1-10(9-20-4)7-15-11-8-16-18(6-5-17(2)3)13(19)12(11)14/h8,10,15H,5-7,9H2,1-4H3
InChIKeyTYUCHYBGQGKPRN-UHFFFAOYSA-N
XLogP1.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-[(3-methoxy-2-methylpropyl)amino]pyridazin-3-one
CID 114436636
4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114438330
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-ethylbutylamino)pyridazin-3-one
CID 114443287
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-hydroxybutylamino)pyridazin-3-one
CID 114442752
4-chloro-5-[4-(dimethylamino)butylamino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114436664
4-chloro-2-[2-(dimethylamino)ethyl]-5-(prop-2-enylamino)pyridazin-3-one
CID 114436885
4-chloro-2-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443265
4-chloro-2-[2-(dimethylamino)ethyl]-5-(pentan-2-ylamino)pyridazin-3-one
CID 114432002
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446863
5-(but-3-ynylamino)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114438445
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439437
2-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337817

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one (CID 114438333) is 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one is CSCC(C)CNc1cnn(CCN(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The InChIKey is TYUCHYBGQGKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4OS/c1-10(9-20-4)7-15-11-8-16-18(6-5-17(2)3)13(19)12(11)14/h8,10,15H,5-7,9H2,1-4H3.
What are the key properties of 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one has a molecular weight of 318.87 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one is sourced from PubChem (CID 114438333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).