(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione

C21H25N5O6 — CID 66522383

IUPAC(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C(C)=O)CC2)C1=O
InChIInChI=1S/C21H25N5O6/c1-3-4-7-25-20(29)17(19(28)22-21(25)30)13-15-12-16(26(31)32)5-6-18(15)24-10-8-23(9-11-24)14(2)27/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,22,28,30)/b17-13-
InChIKeyUVWJSFTXYFUGGD-LGMDPLHJSA-N
MW443.46 g/mol
LogP1.53
Rot. Bonds6

About (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione (PubChem CID 66522383) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione
PubChem CID66522383
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C(C)=O)CC2)C1=O
InChIInChI=1S/C21H25N5O6/c1-3-4-7-25-20(29)17(19(28)22-21(25)30)13-15-12-16(26(31)32)5-6-18(15)24-10-8-23(9-11-24)14(2)27/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,22,28,30)/b17-13-
InChIKeyUVWJSFTXYFUGGD-LGMDPLHJSA-N
XLogP1.53
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione (CID 66522383) is (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C(C)=O)CC2)C1=O.
What is the InChIKey of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione?
The InChIKey is UVWJSFTXYFUGGD-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-3-4-7-25-20(29)17(19(28)22-21(25)30)13-15-12-16(26(31)32)5-6-18(15)24-10-8-23(9-11-24)14(2)27/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,22,28,30)/b17-13-.
What are the key properties of (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione has a molecular weight of 443.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-butyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66522383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).