N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H16Cl3N3O2S — CID 135871316

IUPACN-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H16Cl3N3O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)25-20(26-19(11)28)29-10-18(27)24-13-7-5-12(21)6-8-13/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyPCAVJLSJKWGGFI-UHFFFAOYSA-N
MW468.79 g/mol
LogP5.36
Rot. Bonds6

About N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135871316) has the molecular formula C20H16Cl3N3O2S and a molecular weight of 468.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135871316
Molecular FormulaC20H16Cl3N3O2S
Molecular Weight468.79 g/mol
Exact Mass467.00
IUPAC NameN-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H16Cl3N3O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)25-20(26-19(11)28)29-10-18(27)24-13-7-5-12(21)6-8-13/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyPCAVJLSJKWGGFI-UHFFFAOYSA-N
XLogP5.36
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.79
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-benzyl-4-hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)propanamide
CID 2945339
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-6-propyl-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546918
2-[(4-Nitrophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871149
2-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871151
2-[(4-Bromophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871208
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
2-[(4-Bromophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871299
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
N-(4-chlorophenyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135442547
N-(4-Chloro-phenyl)-2-(5-cyclohexyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
CID 650317
2-(Benzylsulfanyl)-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704118

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135871316) is N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is PCAVJLSJKWGGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)25-20(26-19(11)28)29-10-18(27)24-13-7-5-12(21)6-8-13/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 468.79 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135871316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).