2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide

C21H21N3O4S — CID 135465290

IUPAC2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C21H21N3O4S/c1-13-7-9-16(10-8-13)24-20(27)14(2)19(26)23-21(24)29-12-18(25)22-15-5-4-6-17(11-15)28-3/h4-11,26H,12H2,1-3H3,(H,22,25)
InChIKeyJEORJMMLXJWXTR-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.29
Rot. Bonds6

About 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide

2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 135465290) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID135465290
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C21H21N3O4S/c1-13-7-9-16(10-8-13)24-20(27)14(2)19(26)23-21(24)29-12-18(25)22-15-5-4-6-17(11-15)28-3/h4-11,26H,12H2,1-3H3,(H,22,25)
InChIKeyJEORJMMLXJWXTR-UHFFFAOYSA-N
XLogP3.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(3-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986161
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135438995
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1273470
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3939375
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
2-[3-(3,4-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46923759

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 135465290) is 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is JEORJMMLXJWXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-7-9-16(10-8-13)24-20(27)14(2)19(26)23-21(24)29-12-18(25)22-15-5-4-6-17(11-15)28-3/h4-11,26H,12H2,1-3H3,(H,22,25).
What are the key properties of 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 411.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-methyl-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 135465290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).