4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C14H23ClN4O2 — CID 114434456

IUPAC4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC2CCCOC2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O2/c1-18(2)5-6-19-14(20)13(15)12(9-17-19)16-8-11-4-3-7-21-10-11/h9,11,16H,3-8,10H2,1-2H3
InChIKeyPQPVVPNRYROSQR-UHFFFAOYSA-N
MW314.82 g/mol
LogP1.30
Rot. Bonds6

About 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 114434456) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID114434456
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Name4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC2CCCOC2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O2/c1-18(2)5-6-19-14(20)13(15)12(9-17-19)16-8-11-4-3-7-21-10-11/h9,11,16H,3-8,10H2,1-2H3
InChIKeyPQPVVPNRYROSQR-UHFFFAOYSA-N
XLogP1.30
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(2-cyclobutylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114442315
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(3-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 106136666
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(1-methylpyrrolidin-2-yl)methylamino]pyridazin-3-one
CID 106026691
2-butyl-4-chloro-5-(cyclopentylmethylamino)pyridazin-3-one
CID 114433066
4-chloro-2-[2-(dimethylamino)ethyl]-5-(morpholin-2-ylmethylamino)pyridazin-3-one
CID 114447048
4-chloro-5-[4-(dimethylamino)butylamino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114436664
4-chloro-2-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443265
4-chloro-2-(cyclohexen-1-yl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963556
4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-[4-[methyl-(1-methyl-2-oxopiperidin-4-yl)amino]phenyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963577
4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
CID 114442701

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 114434456) is 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is CN(C)CCn1ncc(NCC2CCCOC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is PQPVVPNRYROSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-18(2)5-6-19-14(20)13(15)12(9-17-19)16-8-11-4-3-7-21-10-11/h9,11,16H,3-8,10H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 314.82 g/mol, XLogP of 1.30, 6 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-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114434456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).