1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

C21H26N4O3 — CID 662574

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCN(C)c1ccc(/N=C/c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H26N4O3/c1-24(2)17-10-8-16(9-11-17)22-14-18-19(26)23-21(28)25(20(18)27)13-12-15-6-4-3-5-7-15/h6,8-11,14,27H,3-5,7,12-13H2,1-2H3,(H,23,26,28)/b22-14+
InChIKeyJCTWYOKPADOHOQ-HYARGMPZSA-N
MW382.46 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 662574) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID662574
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCN(C)c1ccc(/N=C/c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H26N4O3/c1-24(2)17-10-8-16(9-11-17)22-14-18-19(26)23-21(28)25(20(18)27)13-12-15-6-4-3-5-7-15/h6,8-11,14,27H,3-5,7,12-13H2,1-2H3,(H,23,26,28)/b22-14+
InChIKeyJCTWYOKPADOHOQ-HYARGMPZSA-N
XLogP2.95
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(Anilinomethylene)-1,3-dimethylbarbituric acid
CID 2320102
(E)-N-(4-((1-(1-allyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)ethyl)amino)phenyl)acetamide
CID 937012
5-[(4-Diethylamino-phenylamino)-methylene]-pyrimidine-2,4,6-trione
CID 352290
(5E)-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-6-hydroxy-3-methylpyrimidine-2,4(3H,5H)-dione
CID 1612121
1-allyl-5-{[(4-fluorophenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1908935
(5E)-6-hydroxy-3-(3-methylphenyl)-5-({[2-(piperidin-1-yl)ethyl]amino}methylidene)pyrimidine-2,4(3H,5H)-dione
CID 1947637
(5E)-5-[({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)methylidene]-1-methyl-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3996087
(5E)-5-[1-[4-(dimethylamino)anilino]propylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 4529300
(5Z)-5-(1H-indol-3-ylmethylidene)-1-phenyl-1,3-diazinane-2,4,6-trione
CID 135458887
5-(Anilinomethylene)barbituric acid
CID 2250488
6-Hydroxy-5-methanimidoyl-1,3-diphenylpyrimidine-2,4-dione
CID 288290
5-[[4-(Diethylamino)anilino]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 659624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 662574) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is CN(C)c1ccc(/N=C/c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is JCTWYOKPADOHOQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-24(2)17-10-8-16(9-11-17)22-14-18-19(26)23-21(28)25(20(18)27)13-12-15-6-4-3-5-7-15/h6,8-11,14,27H,3-5,7,12-13H2,1-2H3,(H,23,26,28)/b22-14+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 382.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)phenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 662574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).