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

C22H26N4O6S2 — CID 135407553

IUPAC3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one
SMILESCCn1c(SC)nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SC)n(CC)c2=O)c1=O
InChIInChI=1S/C22H26N4O6S2/c1-6-25-19(30)15(17(28)23-21(25)33-4)14(11-8-9-13(32-3)12(27)10-11)16-18(29)24-22(34-5)26(7-2)20(16)31/h8-10,14,27-29H,6-7H2,1-5H3
InChIKeyQQXZMXPOWNPTSV-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.59
Rot. Bonds8

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

3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one (PubChem CID 135407553) has the molecular formula C22H26N4O6S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one
PubChem CID135407553
Molecular FormulaC22H26N4O6S2
Molecular Weight506.61 g/mol
Exact Mass506.13
IUPAC Name3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one
SMILESCCn1c(SC)nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SC)n(CC)c2=O)c1=O
InChIInChI=1S/C22H26N4O6S2/c1-6-25-19(30)15(17(28)23-21(25)33-4)14(11-8-9-13(32-3)12(27)10-11)16-18(29)24-22(34-5)26(7-2)20(16)31/h8-10,14,27-29H,6-7H2,1-5H3
InChIKeyQQXZMXPOWNPTSV-UHFFFAOYSA-N
XLogP2.59
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
The IUPAC name of 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one (CID 135407553) is 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one is CCn1c(SC)nc(O)c(C(c2ccc(OC)c(O)c2)c2c(O)nc(SC)n(CC)c2=O)c1=O.
What is the InChIKey of 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
The InChIKey is QQXZMXPOWNPTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S2/c1-6-25-19(30)15(17(28)23-21(25)33-4)14(11-8-9-13(32-3)12(27)10-11)16-18(29)24-22(34-5)26(7-2)20(16)31/h8-10,14,27-29H,6-7H2,1-5H3.
What are the key properties of 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one?
3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one has a molecular weight of 506.61 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(1-ethyl-4-hydroxy-2-methylsulfanyl-6-oxopyrimidin-5-yl)-(3-hydroxy-4-methoxyphenyl)methyl]-6-hydroxy-2-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135407553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).