5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione

C19H20N4O4S — CID 134923630

IUPAC5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(N(Cc2cccs2)c2c(/C=N/O)c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-21-17(16(11-20-26)18(24)22(2)19(21)25)23(12-15-5-4-10-28-15)13-6-8-14(27-3)9-7-13/h4-11,26H,12H2,1-3H3/b20-11+
InChIKeyODJAFDFLDUOLGX-RGVLZGJSSA-N
MW400.46 g/mol
LogP2.30
Rot. Bonds6

About 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione

5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 134923630) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID134923630
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccc(N(Cc2cccs2)c2c(/C=N/O)c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-21-17(16(11-20-26)18(24)22(2)19(21)25)23(12-15-5-4-10-28-15)13-6-8-14(27-3)9-7-13/h4-11,26H,12H2,1-3H3/b20-11+
InChIKeyODJAFDFLDUOLGX-RGVLZGJSSA-N
XLogP2.30
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
2-(4-Methoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
CID 655721
1-(4-Methoxyphenyl)-3-propyl-3-[(thiophen-2-YL)methyl]urea
CID 22510668
4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 134875550
4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 134923644
3-(4-Methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
CID 4203961
6-Hydroxy-5-(3-imino-2-thiophen-2-ylprop-1-enyl)-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 136496571
(2R)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
CID 829985
1-(4-Ethoxyphenyl)-5-{[(2-thienylmethyl)amino]methylene}-1,3-dihydropyrimidine-2,4,6-trione
CID 1275799
[2-(dipropylamino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3559246
(2-oxo-2-pyrrolidin-1-ylethyl) 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4045246
1,3-Bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4143671

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione (CID 134923630) is 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(N(Cc2cccs2)c2c(/C=N/O)c(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ODJAFDFLDUOLGX-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-21-17(16(11-20-26)18(24)22(2)19(21)25)23(12-15-5-4-10-28-15)13-6-8-14(27-3)9-7-13/h4-11,26H,12H2,1-3H3/b20-11+.
What are the key properties of 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione?
5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 400.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 134923630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).