(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C18H23N5O4 — CID 7368076

IUPAC(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)[C@H](/C=N/CCN3CCNCC3)C2=O)cc1
InChIInChI=1S/C18H23N5O4/c1-27-14-4-2-13(3-5-14)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,15,19H,6-11H2,1H3,(H,21,24,26)/b20-12+/t15-/m0/s1
InChIKeyBUYPMEZIVUJKFC-SLDJAQPHSA-N
MW373.41 g/mol
LogP-0.13
Rot. Bonds6

About (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7368076) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7368076
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)[C@H](/C=N/CCN3CCNCC3)C2=O)cc1
InChIInChI=1S/C18H23N5O4/c1-27-14-4-2-13(3-5-14)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,15,19H,6-11H2,1H3,(H,21,24,26)/b20-12+/t15-/m0/s1
InChIKeyBUYPMEZIVUJKFC-SLDJAQPHSA-N
XLogP-0.13
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-(4-ethylphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997927
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368143
(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367616
(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368004
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
1-(4-methoxyphenyl)-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461769
(5S)-5-[(4-butylphenyl)iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340674

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7368076) is (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/CCN3CCNCC3)C2=O)cc1.
What is the InChIKey of (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BUYPMEZIVUJKFC-SLDJAQPHSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-27-14-4-2-13(3-5-14)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-6-19-7-10-22/h2-5,12,15,19H,6-11H2,1H3,(H,21,24,26)/b20-12+/t15-/m0/s1.
What are the key properties of (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 373.41 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7368076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).