2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide

C25H28N4O6 — CID 46149953

IUPAC2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC3CCCO3)c(=O)n(Cc3ccccc3C)c2=O)cc1OC
InChIInChI=1S/C25H28N4O6/c1-16-7-4-5-8-17(16)15-28-24(31)22(23(30)26-14-19-9-6-12-35-19)27-29(25(28)32)18-10-11-20(33-2)21(13-18)34-3/h4-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-3H3,(H,26,30)
InChIKeyZNCGNIZOFCXDDL-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.68
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide

2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46149953) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46149953
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC3CCCO3)c(=O)n(Cc3ccccc3C)c2=O)cc1OC
InChIInChI=1S/C25H28N4O6/c1-16-7-4-5-8-17(16)15-28-24(31)22(23(30)26-14-19-9-6-12-35-19)27-29(25(28)32)18-10-11-20(33-2)21(13-18)34-3/h4-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-3H3,(H,26,30)
InChIKeyZNCGNIZOFCXDDL-UHFFFAOYSA-N
XLogP1.68
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
2-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159182
4-benzyl-2-(3-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
4-ethyl-2-(4-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42836032
2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772
4-methoxy-1-(2-methylphenyl)-6-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyridazine-3-carboxamide
CID 8554482
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836295

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46149953) is 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)NCC3CCCO3)c(=O)n(Cc3ccccc3C)c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is ZNCGNIZOFCXDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-16-7-4-5-8-17(16)15-28-24(31)22(23(30)26-14-19-9-6-12-35-19)27-29(25(28)32)18-10-11-20(33-2)21(13-18)34-3/h4-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-3H3,(H,26,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46149953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).