4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C21H27ClN4O3 — CID 168964123

IUPAC4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCN1CCOCC1c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1
InChIInChI=1S/C21H27ClN4O3/c1-25-8-10-29-14-19(25)16-4-6-17(7-5-16)26-21(27)20(22)18(12-24-26)23-11-15-3-2-9-28-13-15/h4-7,12,15,19,23H,2-3,8-11,13-14H2,1H3
InChIKeyWQQGFXUYVZYRMY-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.73
Rot. Bonds5

About 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168964123) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168964123
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCN1CCOCC1c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1
InChIInChI=1S/C21H27ClN4O3/c1-25-8-10-29-14-19(25)16-4-6-17(7-5-16)26-21(27)20(22)18(12-24-26)23-11-15-3-2-9-28-13-15/h4-7,12,15,19,23H,2-3,8-11,13-14H2,1H3
InChIKeyWQQGFXUYVZYRMY-UHFFFAOYSA-N
XLogP2.73
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-(4-methylsulfonylphenyl)-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964369
4-chloro-2-[4-(1,1-dioxothian-4-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168962902
4-chloro-5-[[(3R)-oxan-3-yl]methylamino]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
CID 168963829
4-chloro-2-[4-(1-methylpyrazol-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one;ethene
CID 168963060
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-(4-chlorophenyl)-5-[[(3S)-oxolan-3-yl]methylamino]pyridazin-3-one
CID 94415319
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-4-yloxyphenyl)pyridazin-3-one
CID 168964631
4-chloro-2-[4-(3-hydroxycyclobutyl)oxyphenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963217
4-chloro-5-(oxan-3-ylmethylamino)-2-[4-(1-pyrrolidin-1-ylsulfanylpiperidin-4-yl)oxyphenyl]pyridazin-3-one
CID 168963683
4-chloro-2-isoquinolin-6-yl-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168964067
4-chloro-2-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]phenyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964608
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(4-pyridin-3-yloxyphenyl)pyridazin-3-one
CID 168963557

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168964123) is 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is CN1CCOCC1c1ccc(-n2ncc(NCC3CCCOC3)c(Cl)c2=O)cc1.
What is the InChIKey of 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is WQQGFXUYVZYRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-25-8-10-29-14-19(25)16-4-6-17(7-5-16)26-21(27)20(22)18(12-24-26)23-11-15-3-2-9-28-13-15/h4-7,12,15,19,23H,2-3,8-11,13-14H2,1H3.
What are the key properties of 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 418.93 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-methylmorpholin-3-yl)phenyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168964123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).