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

C20H19N3O4S — CID 1073972

IUPAC2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N3O4S/c1-27-15-9-7-14(8-10-15)21-17(24)12-28-20-22-18(25)16(19(26)23-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyIHSRCILHIFLPPB-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.81
Rot. Bonds7

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

2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1073972) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1073972
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(O)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C20H19N3O4S/c1-27-15-9-7-14(8-10-15)21-17(24)12-28-20-22-18(25)16(19(26)23-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyIHSRCILHIFLPPB-UHFFFAOYSA-N
XLogP2.81
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 2889957
1-(4-Ethoxyphenyl)-3-[(5-ethyl-4,6-dihydroxy-2-pyrimidinyl)thio]-2,5-pyrrolidinedione
CID 2950349
2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1073879
2-{[5-butyl-1-(3,4-dimethylphenyl)-6-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 135398989
N-(4-methoxyphenyl)-2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135419163
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871297
(5Z)-5-benzylidene-2-(ethylthio)-3-(4-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-one
CID 5850032
N-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]acetamide
CID 135410958
3-(4-methoxyphenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
CID 659793
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
N-[4-(acetylamino)phenyl]-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 1272945

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1073972) is 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(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-methoxyphenyl)acetamide?
The InChIKey is IHSRCILHIFLPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-27-15-9-7-14(8-10-15)21-17(24)12-28-20-22-18(25)16(19(26)23-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.81, 7 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-methoxyphenyl)acetamide is sourced from PubChem (CID 1073972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).