N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C19H14Cl2FN3O2S — CID 135952671

IUPACN-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2FN3O2S/c20-15-6-5-13(7-16(15)21)23-17(26)8-14-9-18(27)25-19(24-14)28-10-11-1-3-12(22)4-2-11/h1-7,9H,8,10H2,(H,23,26)(H,24,25,27)
InChIKeyZNEWICNQPVFPML-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.69
Rot. Bonds6

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

N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952671) has the molecular formula C19H14Cl2FN3O2S and a molecular weight of 438.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952671
Molecular FormulaC19H14Cl2FN3O2S
Molecular Weight438.31 g/mol
Exact Mass437.02
IUPAC NameN-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2FN3O2S/c20-15-6-5-13(7-16(15)21)23-17(26)8-14-9-18(27)25-19(24-14)28-10-11-1-3-12(22)4-2-11/h1-7,9H,8,10H2,(H,23,26)(H,24,25,27)
InChIKeyZNEWICNQPVFPML-UHFFFAOYSA-N
XLogP4.69
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-Difluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871151
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871298
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
2-[(4-amino-6-oxo-5-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-chlorophenyl)acetamide
CID 135455134
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 135456219
N-(4-Chloro-2-fluorophenyl)-2-[(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-YL)sulfanyl]acetamide
CID 135544637
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
CID 135411089
N-(2-chlorophenyl)-2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135546914
N-(4-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135486372
2-[(3,4-Dichlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871152
2-[(3-Chloro-4-fluorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871153

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952671) is N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is ZNEWICNQPVFPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O2S/c20-15-6-5-13(7-16(15)21)23-17(26)8-14-9-18(27)25-19(24-14)28-10-11-1-3-12(22)4-2-11/h1-7,9H,8,10H2,(H,23,26)(H,24,25,27).
What are the key properties of N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 438.31 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).