5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C17H19N3O5 — CID 155927721

IUPAC5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(CN2CCCC2)c1O
InChIInChI=1S/C17H19N3O5/c1-25-13-8-10(7-12-15(22)18-17(24)19-16(12)23)6-11(14(13)21)9-20-4-2-3-5-20/h6-8,21H,2-5,9H2,1H3,(H2,18,19,22,23,24)
InChIKeyPIHPQCSCYRKWIP-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.75
Rot. Bonds4

About 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 155927721) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID155927721
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(CN2CCCC2)c1O
InChIInChI=1S/C17H19N3O5/c1-25-13-8-10(7-12-15(22)18-17(24)19-16(12)23)6-11(14(13)21)9-20-4-2-3-5-20/h6-8,21H,2-5,9H2,1H3,(H2,18,19,22,23,24)
InChIKeyPIHPQCSCYRKWIP-UHFFFAOYSA-N
XLogP0.75
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', '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

(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5335495
(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
CID 16722591
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50872462
N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 164890348
2-[[3-[(2-hydroxy-3,5-dimethoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4,6-dimethoxyphenol
CID 67916657
CID 88905025
CID 88905025
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
1,7-bis[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-4,4-dimethylheptane-3,5-dione
CID 25073858
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 155927721) is 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(CN2CCCC2)c1O.
What is the InChIKey of 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PIHPQCSCYRKWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-25-13-8-10(7-12-15(22)18-17(24)19-16(12)23)6-11(14(13)21)9-20-4-2-3-5-20/h6-8,21H,2-5,9H2,1H3,(H2,18,19,22,23,24).
What are the key properties of 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 345.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-3-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 155927721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).