1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

C14H15N3O4 — CID 3918951

IUPAC1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)C1=CN1CCCC1
InChIInChI=1S/C14H15N3O4/c18-12-11(9-16-5-1-2-6-16)13(19)17(14(20)15-12)8-10-4-3-7-21-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,18,20)
InChIKeyVTMYIZHVBSPPGA-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.84
Rot. Bonds3

About 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione

1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 3918951) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID3918951
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)C1=CN1CCCC1
InChIInChI=1S/C14H15N3O4/c18-12-11(9-16-5-1-2-6-16)13(19)17(14(20)15-12)8-10-4-3-7-21-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,18,20)
InChIKeyVTMYIZHVBSPPGA-UHFFFAOYSA-N
XLogP0.84
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
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-(furan-2-ylmethyl)-5-[(2-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4304218
(5E)-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 124550474
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
(5E)-1-(furan-2-ylmethyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044099
2-[2-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 6045118
1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3837637
(5Z)-1-(furan-2-ylmethyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1335079
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2894746
5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3329005
(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6290166
2-[3-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetic acid
CID 6050647

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 3918951) is 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CN1CCCC1.
What is the InChIKey of 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is VTMYIZHVBSPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-12-11(9-16-5-1-2-6-16)13(19)17(14(20)15-12)8-10-4-3-7-21-10/h3-4,7,9H,1-2,5-6,8H2,(H,15,18,20).
What are the key properties of 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 289.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3918951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).