N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C22H21ClN4O4S — CID 136616061

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C22H21ClN4O4S/c1-13(28)24-16-6-7-19(31-2)18(9-16)26-20(29)10-17-11-21(30)27-22(25-17)32-12-14-4-3-5-15(23)8-14/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,26,29)(H,25,27,30)
InChIKeyPHUIIWRWVAZMSX-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.86
Rot. Bonds8

About N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136616061) has the molecular formula C22H21ClN4O4S and a molecular weight of 472.95 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID136616061
Molecular FormulaC22H21ClN4O4S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C22H21ClN4O4S/c1-13(28)24-16-6-7-19(31-2)18(9-16)26-20(29)10-17-11-21(30)27-22(25-17)32-12-14-4-3-5-15(23)8-14/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,26,29)(H,25,27,30)
InChIKeyPHUIIWRWVAZMSX-UHFFFAOYSA-N
XLogP3.86
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-(3-acetamido-4-methoxyphenyl)-2-(3-chlorophenyl)acetamide
CID 110778435
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615978
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
N-(2,4-dimethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615921
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
N-(3-chloro-4-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900616
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136616061) is N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is COc1ccc(NC(C)=O)cc1NC(=O)Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is PHUIIWRWVAZMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S/c1-13(28)24-16-6-7-19(31-2)18(9-16)26-20(29)10-17-11-21(30)27-22(25-17)32-12-14-4-3-5-15(23)8-14/h3-9,11H,10,12H2,1-2H3,(H,24,28)(H,26,29)(H,25,27,30).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 472.95 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136616061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).