2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide

C24H20F2N4O2S — CID 135907817

IUPAC2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESN#Cc1c(C2CC2C(=O)NCCc2ccccc2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C24H20F2N4O2S/c25-19-8-4-7-15(20(19)26)13-33-24-29-21(18(12-27)23(32)30-24)16-11-17(16)22(31)28-10-9-14-5-2-1-3-6-14/h1-8,16-17H,9-11,13H2,(H,28,31)(H,29,30,32)
InChIKeyCZKMIRKWFYRZPL-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.67
Rot. Bonds8

About 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide

2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide (PubChem CID 135907817) has the molecular formula C24H20F2N4O2S and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
PubChem CID135907817
Molecular FormulaC24H20F2N4O2S
Molecular Weight466.51 g/mol
Exact Mass466.13
IUPAC Name2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
SMILESN#Cc1c(C2CC2C(=O)NCCc2ccccc2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C24H20F2N4O2S/c25-19-8-4-7-15(20(19)26)13-33-24-29-21(18(12-27)23(32)30-24)16-11-17(16)22(31)28-10-9-14-5-2-1-3-6-14/h1-8,16-17H,9-11,13H2,(H,28,31)(H,29,30,32)
InChIKeyCZKMIRKWFYRZPL-UHFFFAOYSA-N
XLogP3.67
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2R)-2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]cyclopropanecarbonyl]piperazine-1-carboxylic acid
CID 140546482
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
4-(4-tert-butylphenyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907775
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
trans-(1R,2R)-2-(4-fluorophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclopropane-1-carboxamide
CID 95338461
3-[[(1S,2R)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 124704689
N-[2-(4-aminophenyl)ethyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119548350
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
2-(4-fluorophenyl)-N-(2-naphthalen-2-ylethyl)cyclopropane-1-carboxamide
CID 78866705
2-N-[2-(3-chlorophenyl)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137606

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The IUPAC name of 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide (CID 135907817) is 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide is N#Cc1c(C2CC2C(=O)NCCc2ccccc2)nc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
The InChIKey is CZKMIRKWFYRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2S/c25-19-8-4-7-15(20(19)26)13-33-24-29-21(18(12-27)23(32)30-24)16-11-17(16)22(31)28-10-9-14-5-2-1-3-6-14/h1-8,16-17H,9-11,13H2,(H,28,31)(H,29,30,32).
What are the key properties of 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide?
2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135907817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).