6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione

C17H15N3O4S — CID 3859051

IUPAC6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(/N=C/c2c(O)n(Cc3cccs3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H15N3O4S/c1-24-12-6-4-11(5-7-12)18-9-14-15(21)19-17(23)20(16(14)22)10-13-3-2-8-25-13/h2-9,22H,10H2,1H3,(H,19,21,23)/b18-9+
InChIKeyJPKCLMUUBRAQQL-GIJQJNRQSA-N
MW357.39 g/mol
LogP2.11
Rot. Bonds5

About 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione

6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione (PubChem CID 3859051) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
PubChem CID3859051
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(/N=C/c2c(O)n(Cc3cccs3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H15N3O4S/c1-24-12-6-4-11(5-7-12)18-9-14-15(21)19-17(23)20(16(14)22)10-13-3-2-8-25-13/h2-9,22H,10H2,1H3,(H,19,21,23)/b18-9+
InChIKeyJPKCLMUUBRAQQL-GIJQJNRQSA-N
XLogP2.11
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-{[(4-methoxyphenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375948
4-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 134875550
5-[(E)-hydroxyiminomethyl]-6-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethylpyrimidine-2,4-dione
CID 134923630
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-(4-(trifluoromethoxy)phenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 121026349
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-oxo-2-(propylamino)ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3307794
prop-2-enyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413387
butyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3520267
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3533200

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione (CID 3859051) is 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione is COc1ccc(/N=C/c2c(O)n(Cc3cccs3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione?
The InChIKey is JPKCLMUUBRAQQL-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-24-12-6-4-11(5-7-12)18-9-14-15(21)19-17(23)20(16(14)22)10-13-3-2-8-25-13/h2-9,22H,10H2,1H3,(H,19,21,23)/b18-9+.
What are the key properties of 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione?
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione has a molecular weight of 357.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(thiophen-2-ylmethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3859051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).