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

C20H22N4O5S2 — CID 135490156

IUPAC6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCOc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1
InChIInChI=1S/C20H22N4O5S2/c1-23-17(27)13(15(25)21-19(23)30-4)12(10-7-6-8-11(9-10)29-3)14-16(26)22-20(31-5)24(2)18(14)28/h6-9,12,25-26H,1-5H3
InChIKeyNGZWQUSSLNPXQI-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.92
Rot. Bonds6

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

6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (PubChem CID 135490156) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
PubChem CID135490156
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
SMILESCOc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1
InChIInChI=1S/C20H22N4O5S2/c1-23-17(27)13(15(25)21-19(23)30-4)12(10-7-6-8-11(9-10)29-3)14-16(26)22-20(31-5)24(2)18(14)28/h6-9,12,25-26H,1-5H3
InChIKeyNGZWQUSSLNPXQI-UHFFFAOYSA-N
XLogP1.92
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

5,5'-[(2,5-dimethoxyphenyl)methylene]bis[6-hydroxy-2-(methylthio)-4(3H)-pyrimidinone]
CID 2929496
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'-[(4-ethoxyphenyl)methylene]bis[6-hydroxy-3-methyl-2-(methylthio)-4(3H)-pyrimidinone]
CID 135427779
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
6-hydroxy-5-[[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl](4-isopropoxyphenyl)methyl]-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 3546683
5-{[4-(allyloxy)phenyl][4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 4389809

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one (CID 135490156) is 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is COc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1.
What is the InChIKey of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
The InChIKey is NGZWQUSSLNPXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-23-17(27)13(15(25)21-19(23)30-4)12(10-7-6-8-11(9-10)29-3)14-16(26)22-20(31-5)24(2)18(14)28/h6-9,12,25-26H,1-5H3.
What are the key properties of 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one?
6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one has a molecular weight of 462.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-hydroxy-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135490156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).