1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C16H25N5O4 — CID 7410404

IUPAC1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCCC(=O)N1CCN(CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C16H25N5O4/c1-4-13(22)21-9-7-20(8-10-21)6-5-17-11-12-14(23)18(2)16(25)19(3)15(12)24/h11-12H,4-10H2,1-3H3/b17-11+
InChIKeyMZBWPNBPCUWKLD-GZTJUZNOSA-N
MW351.41 g/mol
LogP-0.72
Rot. Bonds5

About 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7410404) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7410404
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCCC(=O)N1CCN(CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C16H25N5O4/c1-4-13(22)21-9-7-20(8-10-21)6-5-17-11-12-14(23)18(2)16(25)19(3)15(12)24/h11-12H,4-10H2,1-3H3/b17-11+
InChIKeyMZBWPNBPCUWKLD-GZTJUZNOSA-N
XLogP-0.72
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
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 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7410404) is 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is CCC(=O)N1CCN(CC/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MZBWPNBPCUWKLD-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-4-13(22)21-9-7-20(8-10-21)6-5-17-11-12-14(23)18(2)16(25)19(3)15(12)24/h11-12H,4-10H2,1-3H3/b17-11+.
What are the key properties of 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 351.41 g/mol, XLogP of -0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7410404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).