6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one

C24H30N4O6S2 — CID 135488487

IUPAC6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one
SMILESCCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C24H30N4O6S2/c1-6-10-35-23-25-19(30)17(21(32)27(23)3)16(13-8-9-15(34-5)14(29)12-13)18-20(31)26-24(36-11-7-2)28(4)22(18)33/h8-9,12,16,29-31H,6-7,10-11H2,1-5H3
InChIKeyPMCYJSWBAQVQIL-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.18
Rot. Bonds10

About 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one

6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one (PubChem CID 135488487) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one
PubChem CID135488487
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Name6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one
SMILESCCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C24H30N4O6S2/c1-6-10-35-23-25-19(30)17(21(32)27(23)3)16(13-8-9-15(34-5)14(29)12-13)18-20(31)26-24(36-11-7-2)28(4)22(18)33/h8-9,12,16,29-31H,6-7,10-11H2,1-5H3
InChIKeyPMCYJSWBAQVQIL-UHFFFAOYSA-N
XLogP3.18
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

5,5'-[(3-methoxyphenyl)methylene]bis[2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone]
CID 2930240
5,5'-[(4-ethoxyphenyl)methylene]bis[6-hydroxy-3-methyl-2-(methylthio)-4(3H)-pyrimidinone]
CID 135427779
5,5'-[(3-methoxyphenyl)methylene]bis[6-hydroxy-3-methyl-2-(methylthio)-4(3H)-pyrimidinone]
CID 135490156
5-(3-Ethoxy-4-hydroxyphenyl)-2-(propylsulfanyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546796
5,5'-[(3,4,5-trimethoxyphenyl)methylene]bis[6-hydroxy-2-(methylthio)-4(3H)-pyrimidinone]
CID 2929973
5-{(3-ethoxy-4-hydroxyphenyl)[4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 5176732
3-ethyl-5-[[1-ethyl-4-hydroxy-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl](3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135407553
6-hydroxy-5-{(3-hydroxy-4-methoxyphenyl)[4-hydroxy-1-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]methyl}-3-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135488486
2-(Benzylsulfanyl)-5-(3-ethoxy-4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135546797
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-(4-hydroxy-3-methoxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 135539409
5-(3-Ethoxy-4-hydroxyphenyl)-2-{[(4-fluorophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H-pyrido[2,3-D]pyrimidine-4,7-dione
CID 135969182
5-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-methyl-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139759371

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one (CID 135488487) is 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one is CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SCCC)n(C)c2=O)c(=O)n1C.
What is the InChIKey of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one?
The InChIKey is PMCYJSWBAQVQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-6-10-35-23-25-19(30)17(21(32)27(23)3)16(13-8-9-15(34-5)14(29)12-13)18-20(31)26-24(36-11-7-2)28(4)22(18)33/h8-9,12,16,29-31H,6-7,10-11H2,1-5H3.
What are the key properties of 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one?
6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one has a molecular weight of 534.66 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)-(4-hydroxy-1-methyl-6-oxo-2-propylsulfanylpyrimidin-5-yl)methyl]-3-methyl-2-propylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135488487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).