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

C21H21N3O4S — CID 21231969

IUPAC2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O4S/c1-2-28-16-10-8-15(9-11-16)22-18(25)13-29-21-23-19(26)17(20(27)24-21)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyAVEPJWGGQLIDMJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.20
Rot. Bonds8

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

2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 21231969) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID21231969
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21N3O4S/c1-2-28-16-10-8-15(9-11-16)22-18(25)13-29-21-23-19(26)17(20(27)24-21)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyAVEPJWGGQLIDMJ-UHFFFAOYSA-N
XLogP3.20
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073988
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
N-(4-ethoxyphenyl)-2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135844786
N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 1073986
2-[[5-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17019871
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 136687912
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 135527703

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 21231969) is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is AVEPJWGGQLIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-28-16-10-8-15(9-11-16)22-18(25)13-29-21-23-19(26)17(20(27)24-21)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 21231969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).