(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C18H22N4O4 — CID 7368004

IUPAC(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)[C@H](/C=N/CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C18H22N4O4/c1-13-3-2-4-14(11-13)22-17(24)15(16(23)20-18(22)25)12-19-5-6-21-7-9-26-10-8-21/h2-4,11-12,15H,5-10H2,1H3,(H,20,23,25)/b19-12+/t15-/m0/s1
InChIKeyNLSRLJWPBDWANB-UZUMKDMXSA-N
MW358.40 g/mol
LogP0.60
Rot. Bonds5

About (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7368004) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7368004
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)[C@H](/C=N/CCN3CCOCC3)C2=O)c1
InChIInChI=1S/C18H22N4O4/c1-13-3-2-4-14(11-13)22-17(24)15(16(23)20-18(22)25)12-19-5-6-21-7-9-26-10-8-21/h2-4,11-12,15H,5-10H2,1H3,(H,20,23,25)/b19-12+/t15-/m0/s1
InChIKeyNLSRLJWPBDWANB-UZUMKDMXSA-N
XLogP0.60
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7368004) is (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)[C@H](/C=N/CCN3CCOCC3)C2=O)c1.
What is the InChIKey of (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NLSRLJWPBDWANB-UZUMKDMXSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-13-3-2-4-14(11-13)22-17(24)15(16(23)20-18(22)25)12-19-5-6-21-7-9-26-10-8-21/h2-4,11-12,15H,5-10H2,1H3,(H,20,23,25)/b19-12+/t15-/m0/s1.
What are the key properties of (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 358.40 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7368004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).