5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

C20H21N3O5 — CID 2292557

IUPAC5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)c(OC)c1
InChIInChI=1S/C20H21N3O5/c1-27-15-4-3-14(16(11-15)28-2)12-20(8-5-13-6-9-21-10-7-13)17(24)22-19(26)23-18(20)25/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyBBBNIFZEEYUDND-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.63
Rot. Bonds7

About 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione

5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2292557) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2292557
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)c(OC)c1
InChIInChI=1S/C20H21N3O5/c1-27-15-4-3-14(16(11-15)28-2)12-20(8-5-13-6-9-21-10-7-13)17(24)22-19(26)23-18(20)25/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyBBBNIFZEEYUDND-UHFFFAOYSA-N
XLogP1.63
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

5-(4-Benzyloxy-benzyl)-5-(2-pyridin-4-yl-ethyl)-pyrimidine-2,4,6-trione
CID 1398560
5-[(4-Propan-2-yloxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 1396628
cis-(1R,2S)-2-[[3-methoxy-4-(methoxymethyl)phenoxy]methyl]-2-phenyl-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 118716941
1,3-dimethyl-5-(2-(pyridin-4-yl)ethyl)-5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3148847
1-((6-(Difluoromethoxy)pyridin-3-yl)methyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
CID 69082715
5-(4-ethoxybenzyl)-5-[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3148850
5-[2-(4-pyridinyl)ethyl]-5-(3,4,5-trimethoxybenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2292355
5-(3,4-dimethoxybenzyl)-5-[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3148848
(E)-3-pyridin-3-yl-N-[4-[1-(2,4,6-trimethoxybenzoyl)piperidin-4-yl]butyl]prop-2-enamide
CID 134227209
US11014909, Example 20
CID 162369132
4-(2,4-Dimethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
CID 2893195
5-[(4-Methoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
CID 2917873

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 2292557) is 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BBBNIFZEEYUDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-15-4-3-14(16(11-15)28-2)12-20(8-5-13-6-9-21-10-7-13)17(24)22-19(26)23-18(20)25/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 383.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).