2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H21N3O5S — CID 1073988

IUPAC2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(OC)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-28-15-7-3-13(4-8-15)11-17-19(26)23-21(24-20(17)27)30-12-18(25)22-14-5-9-16(29-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyXSEVFZLCIQZERI-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.81
Rot. Bonds8

About 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1073988) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1073988
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(OC)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H21N3O5S/c1-28-15-7-3-13(4-8-15)11-17-19(26)23-21(24-20(17)27)30-12-18(25)22-14-5-9-16(29-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyXSEVFZLCIQZERI-UHFFFAOYSA-N
XLogP2.81
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 1073986
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 21231969
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 136687912
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17019871
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
N-(4-methoxyphenyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 46822332
2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 846109
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135438995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1073988) is 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(OC)cc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XSEVFZLCIQZERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-15-7-3-13(4-8-15)11-17-19(26)23-21(24-20(17)27)30-12-18(25)22-14-5-9-16(29-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 427.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1073988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).