(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

C19H27N5O3+2 — CID 6997926

IUPAC(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CC[NH+]3CC[NH2+]CC3)C2=O)cc1
InChIInChI=1S/C19H25N5O3/c1-2-14-3-5-15(6-4-14)24-18(26)16(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,16,20H,2,7-12H2,1H3,(H,22,25,27)/p+2/b21-13+/t16-/m1/s1
InChIKeyULLTWOKMYCYIIM-WMRWHDLOSA-P
MW373.46 g/mol
LogP-2.02
Rot. Bonds6

About (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6997926) has the molecular formula C19H27N5O3+2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID6997926
Molecular FormulaC19H27N5O3+2
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CC[NH+]3CC[NH2+]CC3)C2=O)cc1
InChIInChI=1S/C19H25N5O3/c1-2-14-3-5-15(6-4-14)24-18(26)16(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,16,20H,2,7-12H2,1H3,(H,22,25,27)/p+2/b21-13+/t16-/m1/s1
InChIKeyULLTWOKMYCYIIM-WMRWHDLOSA-P
XLogP-2.02
TPSA99.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368142
(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6996913
(5S)-1-naphthalen-1-yl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367244
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368143
(5R)-1-(4-ethylphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997927
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7584123
(5R)-1-(4-ethylphenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367599
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7048886
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 6997926) is (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/CC[NH+]3CC[NH2+]CC3)C2=O)cc1.
What is the InChIKey of (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ULLTWOKMYCYIIM-WMRWHDLOSA-P. The full InChI is InChI=1S/C19H25N5O3/c1-2-14-3-5-15(6-4-14)24-18(26)16(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,16,20H,2,7-12H2,1H3,(H,22,25,27)/p+2/b21-13+/t16-/m1/s1.
What are the key properties of (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 373.46 g/mol, XLogP of -2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6997926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).