5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione

C15H14N4O5 — CID 142031019

IUPAC5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NCC(C(c2ccccc2)C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C15H14N4O5/c20-11-8(6-16-14(23)17-11)9(7-4-2-1-3-5-7)10-12(21)18-15(24)19-13(10)22/h1-5,8-10H,6H2,(H2,16,17,20,23)(H2,18,19,21,22,24)
InChIKeyXHHMVWGPYVHEOB-UHFFFAOYSA-N
MW330.30 g/mol
LogP-0.79
Rot. Bonds3

About 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione

5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 142031019) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione
PubChem CID142031019
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NCC(C(c2ccccc2)C2C(=O)NC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C15H14N4O5/c20-11-8(6-16-14(23)17-11)9(7-4-2-1-3-5-7)10-12(21)18-15(24)19-13(10)22/h1-5,8-10H,6H2,(H2,16,17,20,23)(H2,18,19,21,22,24)
InChIKeyXHHMVWGPYVHEOB-UHFFFAOYSA-N
XLogP-0.79
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione (CID 142031019) is 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione is O=C1NCC(C(c2ccccc2)C2C(=O)NC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XHHMVWGPYVHEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c20-11-8(6-16-14(23)17-11)9(7-4-2-1-3-5-7)10-12(21)18-15(24)19-13(10)22/h1-5,8-10H,6H2,(H2,16,17,20,23)(H2,18,19,21,22,24).
What are the key properties of 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione?
5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 330.30 g/mol, XLogP of -0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1,3-diazinan-5-yl)-phenylmethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 142031019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).