5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C18H22N4O3 — CID 4529300

IUPAC5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-5-11-22-17(24)15(16(23)20-18(22)25)14(6-2)19-12-7-9-13(10-8-12)21(3)4/h5,7-10,24H,1,6,11H2,2-4H3,(H,20,23,25)/b19-14+
InChIKeyCWUZUMIUABOJLO-XMHGGMMESA-N
MW342.40 g/mol
LogP2.03
Rot. Bonds6

About 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 4529300) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID4529300
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-5-11-22-17(24)15(16(23)20-18(22)25)14(6-2)19-12-7-9-13(10-8-12)21(3)4/h5,7-10,24H,1,6,11H2,2-4H3,(H,20,23,25)/b19-14+
InChIKeyCWUZUMIUABOJLO-XMHGGMMESA-N
XLogP2.03
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.03
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
5-{1-[(2-aminophenyl)amino]ethylidene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839918
5-[[4-(Diethylamino)anilino]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 659624
(5Z)-3-butyl-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 659631
(5Z)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[4-(dimethylamino)anilino]methylidene]-1,3-diazinane-2,4,6-trione
CID 662574
(E)-1-allyl-5-(1-((4-(dimethylamino)phenyl)amino)ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1405560
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1967839
5-[[4-(Diethylamino)anilino]methylidene]-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione
CID 3368525
(5E)-5-[[4-(diethylamino)anilino]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3381553

Frequently Asked Questions

What is the IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 4529300) is 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is CWUZUMIUABOJLO-XMHGGMMESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-11-22-17(24)15(16(23)20-18(22)25)14(6-2)19-12-7-9-13(10-8-12)21(3)4/h5,7-10,24H,1,6,11H2,2-4H3,(H,20,23,25)/b19-14+.
What are the key properties of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 342.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 4529300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).