(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione

C19H21N5O3 — CID 7367599

IUPAC(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCCn3ccnc3)C2=O)cc1
InChIInChI=1S/C19H21N5O3/c1-2-14-4-6-15(7-5-14)24-18(26)16(17(25)22-19(24)27)12-20-8-3-10-23-11-9-21-13-23/h4-7,9,11-13,16H,2-3,8,10H2,1H3,(H,22,25,27)/b20-12+/t16-/m1/s1
InChIKeyFHGTXSGPMKEYNS-DDLUMYACSA-N
MW367.41 g/mol
LogP1.81
Rot. Bonds7

About (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione

(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7367599) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7367599
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCCn3ccnc3)C2=O)cc1
InChIInChI=1S/C19H21N5O3/c1-2-14-4-6-15(7-5-14)24-18(26)16(17(25)22-19(24)27)12-20-8-3-10-23-11-9-21-13-23/h4-7,9,11-13,16H,2-3,8,10H2,1H3,(H,22,25,27)/b20-12+/t16-/m1/s1
InChIKeyFHGTXSGPMKEYNS-DDLUMYACSA-N
XLogP1.81
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7367599) is (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CCCn3ccnc3)C2=O)cc1.
What is the InChIKey of (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FHGTXSGPMKEYNS-DDLUMYACSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-2-14-4-6-15(7-5-14)24-18(26)16(17(25)22-19(24)27)12-20-8-3-10-23-11-9-21-13-23/h4-7,9,11-13,16H,2-3,8,10H2,1H3,(H,22,25,27)/b20-12+/t16-/m1/s1.
What are the key properties of (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 367.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7367599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).