(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C21H13FN4O3 — CID 2189757

IUPAC(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C21H13FN4O3/c22-15-6-8-16(9-7-15)26-20(28)17(19(27)25-21(26)29)10-13-11-23-18(24-12-13)14-4-2-1-3-5-14/h1-12H,(H,25,27,29)/b17-10+
InChIKeyUZPOBYSRFHZANC-LICLKQGHSA-N
MW388.36 g/mol
LogP2.95
Rot. Bonds3

About (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2189757) has the molecular formula C21H13FN4O3 and a molecular weight of 388.36 g/mol. Its IUPAC name is (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2189757
Molecular FormulaC21H13FN4O3
Molecular Weight388.36 g/mol
Exact Mass388.10
IUPAC Name(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C21H13FN4O3/c22-15-6-8-16(9-7-15)26-20(28)17(19(27)25-21(26)29)10-13-11-23-18(24-12-13)14-4-2-1-3-5-14/h1-12H,(H,25,27,29)/b17-10+
InChIKeyUZPOBYSRFHZANC-LICLKQGHSA-N
XLogP2.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.95
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

5-[(2-phenylpyrimidin-5-yl)methylidene]-1-(3,4,5-trimethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1343883
(5Z)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5415573
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
2-[3-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126074658
(5E)-1-(4-fluorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 6528820
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7325586
(5Z)-1-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 916256
3-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2918409
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532463
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574283

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2189757) is (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cnc(-c2ccccc2)nc1.
What is the InChIKey of (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UZPOBYSRFHZANC-LICLKQGHSA-N. The full InChI is InChI=1S/C21H13FN4O3/c22-15-6-8-16(9-7-15)26-20(28)17(19(27)25-21(26)29)10-13-11-23-18(24-12-13)14-4-2-1-3-5-14/h1-12H,(H,25,27,29)/b17-10+.
What are the key properties of (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 388.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-fluorophenyl)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2189757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).