4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C12H7ClIN3OS — CID 168588480

IUPAC4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Cl)cc(I)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H7ClIN3OS/c1-19-12-16-10(9(5-15)11(18)17-12)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,16,17,18)
InChIKeyFIQCYZXSNNKAHK-UHFFFAOYSA-N
MW403.63 g/mol
LogP3.29
Rot. Bonds2

About 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588480) has the molecular formula C12H7ClIN3OS and a molecular weight of 403.63 g/mol. Its IUPAC name is 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588480
Molecular FormulaC12H7ClIN3OS
Molecular Weight403.63 g/mol
Exact Mass402.90
IUPAC Name4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cc(Cl)cc(I)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H7ClIN3OS/c1-19-12-16-10(9(5-15)11(18)17-12)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,16,17,18)
InChIKeyFIQCYZXSNNKAHK-UHFFFAOYSA-N
XLogP3.29
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.63
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-(3-fluoro-5-iodo-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588404
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589941
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590214
4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589080
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588480) is 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(Cl)cc(I)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FIQCYZXSNNKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClIN3OS/c1-19-12-16-10(9(5-15)11(18)17-12)6-2-7(13)4-8(14)3-6/h2-4H,1H3,(H,16,17,18).
What are the key properties of 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 403.63 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).