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

C17H20N4O3 — CID 1405560

IUPAC5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-5-10-21-16(23)14(15(22)19-17(21)24)11(2)18-12-6-8-13(9-7-12)20(3)4/h5-9,23H,1,10H2,2-4H3,(H,19,22,24)/b18-11+
InChIKeyDFHGIYSWMLLZGP-WOJGMQOQSA-N
MW328.37 g/mol
LogP1.63
Rot. Bonds5

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

5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 1405560) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID1405560
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-5-10-21-16(23)14(15(22)19-17(21)24)11(2)18-12-6-8-13(9-7-12)20(3)4/h5-9,23H,1,10H2,2-4H3,(H,19,22,24)/b18-11+
InChIKeyDFHGIYSWMLLZGP-WOJGMQOQSA-N
XLogP1.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.63
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
5-{1-[(2-aminophenyl)amino]ethylidene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839918
(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
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
(5Z)-5-[[4-(diethylamino)anilino]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1967839

Frequently Asked Questions

What is the IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 1405560) is 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is DFHGIYSWMLLZGP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-5-10-21-16(23)14(15(22)19-17(21)24)11(2)18-12-6-8-13(9-7-12)20(3)4/h5-9,23H,1,10H2,2-4H3,(H,19,22,24)/b18-11+.
What are the key properties of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 328.37 g/mol, XLogP of 1.63, 5 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-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 1405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).