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

C25H22ClN5O5 — CID 46005675

IUPAC4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1OC
InChIInChI=1S/C25H22ClN5O5/c1-35-20-10-9-19(13-21(20)36-2)31-25(34)30(15-16-6-5-7-17(26)12-16)24(33)22(29-31)23(32)28-14-18-8-3-4-11-27-18/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyLZWZNXXLPSEZFF-UHFFFAOYSA-N
MW507.93 g/mol
LogP2.44
Rot. Bonds8

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

4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46005675) has the molecular formula C25H22ClN5O5 and a molecular weight of 507.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
PubChem CID46005675
Molecular FormulaC25H22ClN5O5
Molecular Weight507.93 g/mol
Exact Mass507.13
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1OC
InChIInChI=1S/C25H22ClN5O5/c1-35-20-10-9-19(13-21(20)36-2)31-25(34)30(15-16-6-5-7-17(26)12-16)24(33)22(29-31)23(32)28-14-18-8-3-4-11-27-18/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyLZWZNXXLPSEZFF-UHFFFAOYSA-N
XLogP2.44
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.93
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835945
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213
2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835907
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46006079
2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004563
2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-4-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42836221
4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 83289741
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836234
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836281
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003887
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836250

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46005675) is 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)NCc3ccccn3)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1OC.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is LZWZNXXLPSEZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O5/c1-35-20-10-9-19(13-21(20)36-2)31-25(34)30(15-16-6-5-7-17(26)12-16)24(33)22(29-31)23(32)28-14-18-8-3-4-11-27-18/h3-13H,14-15H2,1-2H3,(H,28,32).
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?
4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).