2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile

C25H27N5O3 — CID 69159964

IUPAC2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2C#N)c1=O
InChIInChI=1S/C25H27N5O3/c1-4-28(2)24-16-22(18-6-5-7-21(14-18)32-3)27-30(25(24)31)23-15-20(9-8-19(23)17-26)29-10-12-33-13-11-29/h5-9,14-16H,4,10-13H2,1-3H3
InChIKeyBDCZZVHPNRASAL-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.07
Rot. Bonds6

About 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile

2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile (PubChem CID 69159964) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile
PubChem CID69159964
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2C#N)c1=O
InChIInChI=1S/C25H27N5O3/c1-4-28(2)24-16-22(18-6-5-7-21(14-18)32-3)27-30(25(24)31)23-15-20(9-8-19(23)17-26)29-10-12-33-13-11-29/h5-9,14-16H,4,10-13H2,1-3H3
InChIKeyBDCZZVHPNRASAL-UHFFFAOYSA-N
XLogP3.07
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile?
The IUPAC name of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile (CID 69159964) is 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile?
The canonical SMILES for 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile is CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2C#N)c1=O.
What is the InChIKey of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile?
The InChIKey is BDCZZVHPNRASAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-28(2)24-16-22(18-6-5-7-21(14-18)32-3)27-30(25(24)31)23-15-20(9-8-19(23)17-26)29-10-12-33-13-11-29/h5-9,14-16H,4,10-13H2,1-3H3.
What are the key properties of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile?
2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 69159964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).