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

C22H20ClN5O4S — CID 18572149

IUPAC2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)cc1
InChIInChI=1S/C22H20ClN5O4S/c1-13(29)25-15-7-9-16(10-8-15)26-19(30)12-33-22-24-11-18(21(32)28(22)2)20(31)27-17-5-3-14(23)4-6-17/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyGOBJTQORYSBIFQ-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.38
Rot. Bonds7

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

2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 18572149) has the molecular formula C22H20ClN5O4S and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID18572149
Molecular FormulaC22H20ClN5O4S
Molecular Weight485.95 g/mol
Exact Mass485.09
IUPAC Name2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)cc1
InChIInChI=1S/C22H20ClN5O4S/c1-13(29)25-15-7-9-16(10-8-15)26-19(30)12-33-22-24-11-18(21(32)28(22)2)20(31)27-17-5-3-14(23)4-6-17/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyGOBJTQORYSBIFQ-UHFFFAOYSA-N
XLogP3.38
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide (CID 18572149) is 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is CC(=O)Nc1ccc(NC(=O)CSc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n2C)cc1.
What is the InChIKey of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is GOBJTQORYSBIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S/c1-13(29)25-15-7-9-16(10-8-15)26-19(30)12-33-22-24-11-18(21(32)28(22)2)20(31)27-17-5-3-14(23)4-6-17/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)(H,27,31).
What are the key properties of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide?
2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 18572149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).