N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H13ClF2N4O3S — CID 135403580

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H13ClF2N4O3S/c21-20(22,23)30-14-8-6-13(7-9-14)25-16(28)11-31-19-26-17(12-4-2-1-3-5-12)15(10-24)18(29)27-19/h1-9H,11H2,(H,25,28)(H,26,27,29)
InChIKeyIBPXVEMHXHTNOE-UHFFFAOYSA-N
MW462.87 g/mol
LogP4.21
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135403580) has the molecular formula C20H13ClF2N4O3S and a molecular weight of 462.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135403580
Molecular FormulaC20H13ClF2N4O3S
Molecular Weight462.87 g/mol
Exact Mass462.04
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)[nH]c1=O
InChIInChI=1S/C20H13ClF2N4O3S/c21-20(22,23)30-14-8-6-13(7-9-14)25-16(28)11-31-19-26-17(12-4-2-1-3-5-12)15(10-24)18(29)27-19/h1-9H,11H2,(H,25,28)(H,26,27,29)
InChIKeyIBPXVEMHXHTNOE-UHFFFAOYSA-N
XLogP4.21
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135419163
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
2-[2-(4-cyclohexylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 135537445
2-{[4-(4-tert-butylphenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 135546817
N-(4-amino-2-((2-((4-methoxyphenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135705769
Mmp-9-IN-1
CID 135415473
2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
2-[(4-Methoxyphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871315
2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
CID 135427623
2-({4-hydroxy-6-oxo-5-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide
CID 1331156
2-[(6-amino-4-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 135431416
2-[(6-amino-4-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 135431417

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135403580) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is IBPXVEMHXHTNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O3S/c21-20(22,23)30-14-8-6-13(7-9-14)25-16(28)11-31-19-26-17(12-4-2-1-3-5-12)15(10-24)18(29)27-19/h1-9H,11H2,(H,25,28)(H,26,27,29).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 462.87 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135403580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).