2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile

C21H17F2N3O2S — CID 135907774

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)Oc1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H17F2N3O2S/c1-12(2)28-15-8-6-13(7-9-15)19-16(10-24)20(27)26-21(25-19)29-11-14-4-3-5-17(22)18(14)23/h3-9,12H,11H2,1-2H3,(H,25,26,27)
InChIKeySHXMDYFDHVOKSU-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.67
Rot. Bonds6

About 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile

2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135907774) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135907774
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)Oc1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H17F2N3O2S/c1-12(2)28-15-8-6-13(7-9-15)19-16(10-24)20(27)26-21(25-19)29-11-14-4-3-5-17(22)18(14)23/h3-9,12H,11H2,1-2H3,(H,25,26,27)
InChIKeySHXMDYFDHVOKSU-UHFFFAOYSA-N
XLogP4.67
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile (CID 135907774) is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile is CC(C)Oc1ccc(-c2nc(SCc3cccc(F)c3F)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is SHXMDYFDHVOKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-12(2)28-15-8-6-13(7-9-15)19-16(10-24)20(27)26-21(25-19)29-11-14-4-3-5-17(22)18(14)23/h3-9,12H,11H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 413.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).