1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one

C21H26N6O3 — CID 66988400

IUPAC1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCN(c2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C21H26N6O3/c1-2-4-18(29)25-7-9-26(10-8-25)20-22-19(16-5-3-6-17(28)15-16)23-21(24-20)27-11-13-30-14-12-27/h2-6,15,28H,7-14H2,1H3
InChIKeyTWDLJVKRDDRWSR-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.31
Rot. Bonds4

About 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one

1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 66988400) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID66988400
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCN(c2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C21H26N6O3/c1-2-4-18(29)25-7-9-26(10-8-25)20-22-19(16-5-3-6-17(28)15-16)23-21(24-20)27-11-13-30-14-12-27/h2-6,15,28H,7-14H2,1H3
InChIKeyTWDLJVKRDDRWSR-UHFFFAOYSA-N
XLogP1.31
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
CID 123635804
3-(5,6-dimethyl-2-morpholin-4-ylpyrimidin-4-yl)phenol
CID 123967937
8-(4-acetylpiperazin-1-yl)-4-(3-hydroxyphenyl)-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869633
3-[4-morpholin-4-yl-6-(pyridin-4-ylmethoxy)-1,3,5-triazin-2-yl]phenol
CID 58508309
3-[4-[5-(diethylaminomethyl)thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
CID 172805929
4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbaldehyde
CID 24888238
(E)-1-[7-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]hept-5-ene-1,4-dione
CID 58441306
ethane;(E)-1-morpholin-4-ylbut-2-en-1-one
CID 143019024
(E)-3-(4-chlorophenyl)-1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122340087
[4-[2-amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 70671595
1-[3-(6-morpholin-4-yl-1,2,4,5-tetrazin-3-yl)phenyl]ethanone
CID 16679907
3-(2-morpholin-4-yl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24890625

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one (CID 66988400) is 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCN(c2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is TWDLJVKRDDRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-2-4-18(29)25-7-9-26(10-8-25)20-22-19(16-5-3-6-17(28)15-16)23-21(24-20)27-11-13-30-14-12-27/h2-6,15,28H,7-14H2,1H3.
What are the key properties of 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one?
1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 410.48 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 66988400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).