6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione

C25H27N5O5 — CID 42836060

IUPAC6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(C(C)=O)CC3)c(=O)n(Cc3cccc(C)c3)c2=O)cc1
InChIInChI=1S/C25H27N5O5/c1-17-5-4-6-19(15-17)16-29-24(33)22(23(32)28-13-11-27(12-14-28)18(2)31)26-30(25(29)34)20-7-9-21(35-3)10-8-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyLXSTVXFIATUAFD-UHFFFAOYSA-N
MW477.52 g/mol
LogP1.06
Rot. Bonds5

About 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione

6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 42836060) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID42836060
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(-n2nc(C(=O)N3CCN(C(C)=O)CC3)c(=O)n(Cc3cccc(C)c3)c2=O)cc1
InChIInChI=1S/C25H27N5O5/c1-17-5-4-6-19(15-17)16-29-24(33)22(23(32)28-13-11-27(12-14-28)18(2)31)26-30(25(29)34)20-7-9-21(35-3)10-8-20/h4-10,15H,11-14,16H2,1-3H3
InChIKeyLXSTVXFIATUAFD-UHFFFAOYSA-N
XLogP1.06
TPSA106.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 46005216
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 42835923
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46005169
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990
ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
ethyl 1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005587
N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005238
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
CID 46003705
2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005012

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione (CID 42836060) is 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione is COc1ccc(-n2nc(C(=O)N3CCN(C(C)=O)CC3)c(=O)n(Cc3cccc(C)c3)c2=O)cc1.
What is the InChIKey of 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is LXSTVXFIATUAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-17-5-4-6-19(15-17)16-29-24(33)22(23(32)28-13-11-27(12-14-28)18(2)31)26-30(25(29)34)20-7-9-21(35-3)10-8-20/h4-10,15H,11-14,16H2,1-3H3.
What are the key properties of 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione?
6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 477.52 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 42836060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).