N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H15Cl3FN3O2S — CID 135871153

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H15Cl3FN3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-16(24)15(23)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyWGJPOQAKWICCGZ-UHFFFAOYSA-N
MW486.78 g/mol
LogP5.50
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135871153) has the molecular formula C20H15Cl3FN3O2S and a molecular weight of 486.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135871153
Molecular FormulaC20H15Cl3FN3O2S
Molecular Weight486.78 g/mol
Exact Mass484.99
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H15Cl3FN3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-16(24)15(23)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyWGJPOQAKWICCGZ-UHFFFAOYSA-N
XLogP5.50
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 55.50
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
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
N-(3,4-difluorophenyl)-2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135401758
N-(2,4-Dichlorophenyl)-2-{[4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}acetamide
CID 135419171

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135871153) is N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-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(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is WGJPOQAKWICCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3FN3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-16(24)15(23)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 486.78 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135871153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).