2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide

C22H20FN5O4S — CID 18572141

IUPAC2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)c1
InChIInChI=1S/C22H20FN5O4S/c1-13(29)25-16-4-3-5-17(10-16)26-19(30)12-33-22-24-11-18(21(32)28(22)2)20(31)27-15-8-6-14(23)7-9-15/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyZTNIXQBNGMXZEX-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide

2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 18572141) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID18572141
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)c1
InChIInChI=1S/C22H20FN5O4S/c1-13(29)25-16-4-3-5-17(10-16)26-19(30)12-33-22-24-11-18(21(32)28(22)2)20(31)27-15-8-6-14(23)7-9-15/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyZTNIXQBNGMXZEX-UHFFFAOYSA-N
XLogP2.86
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 18572131
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 7217075
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
CID 7217088
N-(4-methoxyphenyl)-1-methyl-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxopyrimidine-5-carboxamide
CID 18572159
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
N-(3-acetamidophenyl)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 27736272
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164
N-(3-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide
CID 18572164
N-(3-acetamidophenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 28689613
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide
CID 16821171
N-(3-acetamidophenyl)-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882882

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (CID 18572141) is 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2C)c1.
What is the InChIKey of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is ZTNIXQBNGMXZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-13(29)25-16-4-3-5-17(10-16)26-19(30)12-33-22-24-11-18(21(32)28(22)2)20(31)27-15-8-6-14(23)7-9-15/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31).
What are the key properties of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 18572141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).