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

C19H13Cl2F2N3O2S — CID 135871312

IUPAC2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H13Cl2F2N3O2S/c20-13-2-1-3-14(21)12(13)6-11-8-17(27)26-19(25-11)29-9-18(28)24-10-4-5-15(22)16(23)7-10/h1-5,7-8H,6,9H2,(H,24,28)(H,25,26,27)
InChIKeyUDQAJEXCUNWDGU-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.68
Rot. Bonds6

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

2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 135871312) has the molecular formula C19H13Cl2F2N3O2S and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID135871312
Molecular FormulaC19H13Cl2F2N3O2S
Molecular Weight456.30 g/mol
Exact Mass455.01
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H13Cl2F2N3O2S/c20-13-2-1-3-14(21)12(13)6-11-8-17(27)26-19(25-11)29-9-18(28)24-10-4-5-15(22)16(23)7-10/h1-5,7-8H,6,9H2,(H,24,28)(H,25,26,27)
InChIKeyUDQAJEXCUNWDGU-UHFFFAOYSA-N
XLogP4.68
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.68
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
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
2-(Benzylsulfanyl)-1-(4-chlorophenyl)-6-oxo-1,6-dihydro-4-pyrimidinolate
CID 23704118
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 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 135871312) is 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is UDQAJEXCUNWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F2N3O2S/c20-13-2-1-3-14(21)12(13)6-11-8-17(27)26-19(25-11)29-9-18(28)24-10-4-5-15(22)16(23)7-10/h1-5,7-8H,6,9H2,(H,24,28)(H,25,26,27).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 456.30 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 135871312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).