1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate

C18H19N3O5 — CID 51058692

IUPAC1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate
SMILESCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)o2)C(=O)N(C)C1=O.O
InChIInChI=1S/C18H17N3O4.H2O/c1-19(12-7-5-4-6-8-12)15-10-9-13(25-15)11-14-16(22)20(2)18(24)21(3)17(14)23;/h4-11H,1-3H3;1H2
InChIKeyOSADNEFHAKVMQX-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.66
Rot. Bonds3

About 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate

1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate (PubChem CID 51058692) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate
PubChem CID51058692
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate
SMILESCN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)o2)C(=O)N(C)C1=O.O
InChIInChI=1S/C18H17N3O4.H2O/c1-19(12-7-5-4-6-8-12)15-10-9-13(25-15)11-14-16(22)20(2)18(24)21(3)17(14)23;/h4-11H,1-3H3;1H2
InChIKeyOSADNEFHAKVMQX-UHFFFAOYSA-N
XLogP1.66
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 51058691
5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2180343
1,3-dimethyl-5-[[5-(1-phenyltetrazol-5-yl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3116899
4-[[5-[N-(1,3-oxazol-2-yl)anilino]furan-2-yl]methylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 154936250
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3120581
1,3-dimethyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21208962
(3E)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964148
(3Z)-1-methyl-3-[(5-methylfuran-2-yl)methylidene]indol-2-one
CID 964149
2-[[5-(N-phenylanilino)furan-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 154936229
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 134093711
4-[[5-(diethylamino)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 91988886

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate?
The IUPAC name of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate (CID 51058692) is 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate.
What is the SMILES notation for 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate?
The canonical SMILES for 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate is CN1C(=O)C(=Cc2ccc(N(C)c3ccccc3)o2)C(=O)N(C)C1=O.O.
What is the InChIKey of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate?
The InChIKey is OSADNEFHAKVMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4.H2O/c1-19(12-7-5-4-6-8-12)15-10-9-13(25-15)11-14-16(22)20(2)18(24)21(3)17(14)23;/h4-11H,1-3H3;1H2.
What are the key properties of 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate?
1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate has a molecular weight of 357.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[5-(N-methylanilino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione;hydrate is sourced from PubChem (CID 51058692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).