2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

C22H21N5O4S — CID 18572131

IUPAC2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C22H21N5O4S/c1-14(28)24-16-9-6-10-17(11-16)25-19(29)13-32-22-23-12-18(21(31)27(22)2)20(30)26-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyYHRROJMJFCFGAZ-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.72
Rot. Bonds7

About 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide

2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (PubChem CID 18572131) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
PubChem CID18572131
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1
InChIInChI=1S/C22H21N5O4S/c1-14(28)24-16-9-6-10-17(11-16)25-19(29)13-32-22-23-12-18(21(31)27(22)2)20(30)26-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)
InChIKeyYHRROJMJFCFGAZ-UHFFFAOYSA-N
XLogP2.72
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1-methyl-6-oxopyrimidine-5-carboxamide
CID 18572141
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 7217075
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-methoxyphenyl)-1-methyl-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxamide
CID 18572164
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164
N-(3-acetamidophenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 28689613
N-(3-acetamidophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 882650
N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
N-(3,4-dimethylphenyl)-1-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)pyrimidine-5-carboxamide
CID 16821171
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188
2-(4-hydroxy-1-methyl-6-oxopyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135431911

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide (CID 18572131) is 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is CC(=O)Nc1cccc(NC(=O)CSc2ncc(C(=O)Nc3ccccc3)c(=O)n2C)c1.
What is the InChIKey of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
The InChIKey is YHRROJMJFCFGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-14(28)24-16-9-6-10-17(11-16)25-19(29)13-32-22-23-12-18(21(31)27(22)2)20(30)26-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,24,28)(H,25,29)(H,26,30).
What are the key properties of 2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide?
2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 2.72, 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-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).