1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C18H15N3O6 — CID 21208962

IUPAC1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6/c1-10-4-6-12(14(8-10)21(25)26)15-7-5-11(27-15)9-13-16(22)19(2)18(24)20(3)17(13)23/h4-9H,1-3H3
InChIKeyFXPBGHAVSYKHNZ-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.60
Rot. Bonds3

About 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 21208962) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID21208962
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O6/c1-10-4-6-12(14(8-10)21(25)26)15-7-5-11(27-15)9-13-16(22)19(2)18(24)20(3)17(13)23/h4-9H,1-3H3
InChIKeyFXPBGHAVSYKHNZ-UHFFFAOYSA-N
XLogP2.60
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-1-butyl-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50885724
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
2-(4-methyl-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 124662764
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
(2E,6E)-4-methyl-2,6-bis[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]cyclohexan-1-one
CID 6199167
(5E)-3-(2,5-dimethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136498
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227516
(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210075
(5E)-3-(2-ethylphenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136492
(5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207191
(2E,5E)-3-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18844721
(4Z)-5-methylidene-4-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-phenylpyrazolidin-3-one
CID 2264088

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 21208962) is 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FXPBGHAVSYKHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-10-4-6-12(14(8-10)21(25)26)15-7-5-11(27-15)9-13-16(22)19(2)18(24)20(3)17(13)23/h4-9H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 369.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21208962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).