5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione

C17H19N3O4 — CID 57017075

IUPAC5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccccc2)(N2CC=C(CCO)CC2)C(=O)N1
InChIInChI=1S/C17H19N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-6,21H,7-11H2,(H2,18,19,22,23,24)
InChIKeyITBNTKPKUJAWIN-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.26
Rot. Bonds4

About 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione

5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 57017075) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID57017075
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccccc2)(N2CC=C(CCO)CC2)C(=O)N1
InChIInChI=1S/C17H19N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-6,21H,7-11H2,(H2,18,19,22,23,24)
InChIKeyITBNTKPKUJAWIN-UHFFFAOYSA-N
XLogP0.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione (CID 57017075) is 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccccc2)(N2CC=C(CCO)CC2)C(=O)N1.
What is the InChIKey of 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ITBNTKPKUJAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-6,21H,7-11H2,(H2,18,19,22,23,24).
What are the key properties of 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione?
5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 329.36 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 57017075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).