1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione

C18H17N3O4S — CID 1275799

IUPAC1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=N/Cc3cccs3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-2-25-13-7-5-12(6-8-13)21-17(23)15(16(22)20-18(21)24)11-19-10-14-4-3-9-26-14/h3-9,11,23H,2,10H2,1H3,(H,20,22,24)/b19-11+
InChIKeyNCXCOGGCZLOEFA-YBFXNURJSA-N
MW371.42 g/mol
LogP2.31
Rot. Bonds6

About 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione

1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione (PubChem CID 1275799) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
PubChem CID1275799
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=N/Cc3cccs3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C18H17N3O4S/c1-2-25-13-7-5-12(6-8-13)21-17(23)15(16(22)20-18(21)24)11-19-10-14-4-3-9-26-14/h3-9,11,23H,2,10H2,1H3,(H,20,22,24)/b19-11+
InChIKeyNCXCOGGCZLOEFA-YBFXNURJSA-N
XLogP2.31
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.31
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

(5Z)-1-(4-ethoxyphenyl)-5-(thien-2-ylmethylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2226076
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
2-(4-Ethoxy-phenylamino)-3-thiophen-2-ylmethyl-5,6-dihydro-3H-pyrimidin-4-one
CID 6602659
2-(4-Ethoxyanilino)-1-(thiophen-2-ylmethyl)-4,5-dihydropyrimidin-6-one
CID 653242
1-(4-Butoxyphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3791278
1-(4-Ethoxyphenyl)-3-propyl-3-[(thiophen-2-YL)methyl]urea
CID 16016716
(5Z)-1-(4-ethoxyphenyl)-5-{[(4-fluorophenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1346865
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
4-[4-ethoxy-N-(thiophen-2-ylmethyl)anilino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbaldehyde
CID 134923644
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093671
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione (CID 1275799) is 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione is CCOc1ccc(-n2c(O)c(/C=N/Cc3cccs3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
The InChIKey is NCXCOGGCZLOEFA-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-2-25-13-7-5-12(6-8-13)21-17(23)15(16(22)20-18(21)24)11-19-10-14-4-3-9-26-14/h3-9,11,23H,2,10H2,1H3,(H,20,22,24)/b19-11+.
What are the key properties of 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione?
1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione has a molecular weight of 371.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-6-hydroxy-5-(thiophen-2-ylmethyliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1275799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).