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

C20H21N3O5 — CID 3148848

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1OC
InChIInChI=1S/C20H21N3O5/c1-27-15-4-3-14(11-16(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)
InChIKeyAAQBCQHCRJMZHA-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.63
Rot. Bonds7

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

5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3148848) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID3148848
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1OC
InChIInChI=1S/C20H21N3O5/c1-27-15-4-3-14(11-16(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)
InChIKeyAAQBCQHCRJMZHA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione (CID 3148848) is 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AAQBCQHCRJMZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-27-15-4-3-14(11-16(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-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione?
5-[(3,4-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-[(3,4-dimethoxyphenyl)methyl]-5-(2-pyridin-4-ylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3148848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).