5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one

C21H24N4O5S2 — CID 135427779

IUPAC5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1
InChIInChI=1S/C21H24N4O5S2/c1-6-30-12-9-7-11(8-10-12)13(14-16(26)22-20(31-4)24(2)18(14)28)15-17(27)23-21(32-5)25(3)19(15)29/h7-10,13,26-27H,6H2,1-5H3
InChIKeyZSUZVFBHXZUIOQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.31
Rot. Bonds7

About 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one

5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 135427779) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID135427779
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Name5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1
InChIInChI=1S/C21H24N4O5S2/c1-6-30-12-9-7-11(8-10-12)13(14-16(26)22-20(31-4)24(2)18(14)28)15-17(27)23-21(32-5)25(3)19(15)29/h7-10,13,26-27H,6H2,1-5H3
InChIKeyZSUZVFBHXZUIOQ-UHFFFAOYSA-N
XLogP2.31
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-Methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol
CID 1909478
5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 1963335
5,5'-[(3-methoxyphenyl)methylene]bis[2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone]
CID 2930240
1-Acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one
CID 135427590
5,5'-[(3-methoxyphenyl)methylene]bis[6-hydroxy-3-methyl-2-(methylthio)-4(3H)-pyrimidinone]
CID 135490156
2-Methylsulfanyl-5-(4-propoxy-benzyl)-pyrimidine-4,6-diol
CID 2865016
5-{(4-ethoxyphenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 4421690
6-hydroxy-5-[[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl](2-methoxyphenyl)methyl]-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 11836370
6-hydroxy-5-{(3-hydroxy-4-methoxyphenyl)[4-hydroxy-1-methyl-6-oxo-2-(propylsulfanyl)-1,6-dihydro-5-pyrimidinyl]methyl}-3-methyl-2-(propylsulfanyl)-4(3H)-pyrimidinone
CID 135488487
5-(4-methoxyphenyl)-5H-pyrano[2,3-d:6,5-d']dipyrimidine-4,6-diol
CID 3628478
5,5'-[(4-Methoxyphenyl)methanediyl]dipyrimidine-4,6-diol
CID 3121103
N,N-diethyl-2-{[4-hydroxy-5-(4-methoxybenzyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}acetamide
CID 1073977

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 135427779) is 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one is CCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is ZSUZVFBHXZUIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-6-30-12-9-7-11(8-10-12)13(14-16(26)22-20(31-4)24(2)18(14)28)15-17(27)23-21(32-5)25(3)19(15)29/h7-10,13,26-27H,6H2,1-5H3.
What are the key properties of 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one?
5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 476.58 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)-(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)methyl]-6-hydroxy-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135427779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).