(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C21H17N3O5 — CID 6393029

IUPAC(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C21H17N3O5/c1-28-16-8-6-14(7-9-16)23-10-2-4-15(23)12-18-19(25)22-21(27)24(20(18)26)13-17-5-3-11-29-17/h2-12H,13H2,1H3,(H,22,25,27)/b18-12+
InChIKeyUJDCYEGBZYDWKP-LDADJPATSA-N
MW391.38 g/mol
LogP2.74
Rot. Bonds5

About (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6393029) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6393029
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C21H17N3O5/c1-28-16-8-6-14(7-9-16)23-10-2-4-15(23)12-18-19(25)22-21(27)24(20(18)26)13-17-5-3-11-29-17/h2-12H,13H2,1H3,(H,22,25,27)/b18-12+
InChIKeyUJDCYEGBZYDWKP-LDADJPATSA-N
XLogP2.74
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6290166
1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1388439
(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178158
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453
4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
(5Z)-1-(furan-2-ylmethyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1335079
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1395356
(5Z)-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 21374605
5-[[4-(1,3-dihydroisoindol-2-yl)-2-methoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2893043
1-(2-ethylphenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73264448
5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 4621235

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 6393029) is (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UJDCYEGBZYDWKP-LDADJPATSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-28-16-8-6-14(7-9-16)23-10-2-4-15(23)12-18-19(25)22-21(27)24(20(18)26)13-17-5-3-11-29-17/h2-12H,13H2,1H3,(H,22,25,27)/b18-12+.
What are the key properties of (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 391.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(furan-2-ylmethyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6393029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).