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

C20H18FN3O4S — CID 135452347

IUPAC2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O4S/c1-12-18(26)23-20(24(19(12)27)15-8-6-13(21)7-9-15)29-11-17(25)22-14-4-3-5-16(10-14)28-2/h3-10,26H,11H2,1-2H3,(H,22,25)
InChIKeyMDOAUXJMSLRZQV-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.13
Rot. Bonds6

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

2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 135452347) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
PubChem CID135452347
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H18FN3O4S/c1-12-18(26)23-20(24(19(12)27)15-8-6-13(21)7-9-15)29-11-17(25)22-14-4-3-5-16(10-14)28-2/h3-10,26H,11H2,1-2H3,(H,22,25)
InChIKeyMDOAUXJMSLRZQV-UHFFFAOYSA-N
XLogP3.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 135452347) is 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
The InChIKey is MDOAUXJMSLRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-12-18(26)23-20(24(19(12)27)15-8-6-13(21)7-9-15)29-11-17(25)22-14-4-3-5-16(10-14)28-2/h3-10,26H,11H2,1-2H3,(H,22,25).
What are the key properties of 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide?
2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 415.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 135452347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).