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

C22H21ClN4O5 — CID 46005216

IUPAC4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C22H21ClN4O5/c1-31-18-7-5-17(6-8-18)27-22(30)26(14-15-3-2-4-16(23)13-15)21(29)19(24-27)20(28)25-9-11-32-12-10-25/h2-8,13H,9-12,14H2,1H3
InChIKeyNGDXZPQMJJEZGA-UHFFFAOYSA-N
MW456.89 g/mol
LogP1.58
Rot. Bonds5

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

4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione (PubChem CID 46005216) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
PubChem CID46005216
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
SMILESCOc1ccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C22H21ClN4O5/c1-31-18-7-5-17(6-8-18)27-22(30)26(14-15-3-2-4-16(23)13-15)21(29)19(24-27)20(28)25-9-11-32-12-10-25/h2-8,13H,9-12,14H2,1H3
InChIKeyNGDXZPQMJJEZGA-UHFFFAOYSA-N
XLogP1.58
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3-chlorophenyl)methyl]-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004409
6-(4-acetylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)-4-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42836060
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 42835923
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213
2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836241
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835918
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
4-[(3-chlorophenyl)methyl]-2-(2-fluorophenyl)-6-(4-methylpiperazine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 46003919
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
N-butan-2-yl-2-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004205

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione (CID 46005216) is 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione is COc1ccc(-n2nc(C(=O)N3CCOCC3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
The InChIKey is NGDXZPQMJJEZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-31-18-7-5-17(6-8-18)27-22(30)26(14-15-3-2-4-16(23)13-15)21(29)19(24-27)20(28)25-9-11-32-12-10-25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione?
4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione has a molecular weight of 456.89 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46005216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).