5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione

C16H14N4O6 — CID 101232525

IUPAC5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2ccc(CC3C(=O)NC(=O)NC3=O)cc2)C(=O)N1
InChIInChI=1S/C16H14N4O6/c21-11-9(12(22)18-15(25)17-11)5-7-1-2-8(4-3-7)6-10-13(23)19-16(26)20-14(10)24/h1-4,9-10H,5-6H2,(H2,17,18,21,22,25)(H2,19,20,23,24,26)
InChIKeyPVAVOHTVIHLPKM-UHFFFAOYSA-N
MW358.31 g/mol
LogP-1.26
Rot. Bonds4

About 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione

5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 101232525) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID101232525
Molecular FormulaC16H14N4O6
Molecular Weight358.31 g/mol
Exact Mass358.09
IUPAC Name5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(Cc2ccc(CC3C(=O)NC(=O)NC3=O)cc2)C(=O)N1
InChIInChI=1S/C16H14N4O6/c21-11-9(12(22)18-15(25)17-11)5-7-1-2-8(4-3-7)6-10-13(23)19-16(26)20-14(10)24/h1-4,9-10H,5-6H2,(H2,17,18,21,22,25)(H2,19,20,23,24,26)
InChIKeyPVAVOHTVIHLPKM-UHFFFAOYSA-N
XLogP-1.26
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
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-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione (CID 101232525) is 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(Cc2ccc(CC3C(=O)NC(=O)NC3=O)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is PVAVOHTVIHLPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c21-11-9(12(22)18-15(25)17-11)5-7-1-2-8(4-3-7)6-10-13(23)19-16(26)20-14(10)24/h1-4,9-10H,5-6H2,(H2,17,18,21,22,25)(H2,19,20,23,24,26).
What are the key properties of 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione?
5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 358.31 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 101232525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).