4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide

C25H29N5O3 — CID 177378271

IUPAC4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCN3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
InChIInChI=1S/C25H29N5O3/c1-18-10-11-21(16-19(18)2)30-25(33)29(17-20-8-4-3-5-9-20)24(32)22(27-30)23(31)26-12-15-28-13-6-7-14-28/h3-5,8-11,16H,6-7,12-15,17H2,1-2H3,(H,26,31)
InChIKeyQYDPOIONJUGDPE-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.88
Rot. Bonds7

About 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide

4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 177378271) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide
PubChem CID177378271
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCN3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C
InChIInChI=1S/C25H29N5O3/c1-18-10-11-21(16-19(18)2)30-25(33)29(17-20-8-4-3-5-9-20)24(32)22(27-30)23(31)26-12-15-28-13-6-7-14-28/h3-5,8-11,16H,6-7,12-15,17H2,1-2H3,(H,26,31)
InChIKeyQYDPOIONJUGDPE-UHFFFAOYSA-N
XLogP1.88
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide (CID 177378271) is 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCCN3CCCC3)c(=O)n(Cc3ccccc3)c2=O)cc1C.
What is the InChIKey of 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is QYDPOIONJUGDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18-10-11-21(16-19(18)2)30-25(33)29(17-20-8-4-3-5-9-20)24(32)22(27-30)23(31)26-12-15-28-13-6-7-14-28/h3-5,8-11,16H,6-7,12-15,17H2,1-2H3,(H,26,31).
What are the key properties of 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide?
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 177378271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).