5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide

C12H9ClIN3OS — CID 2983334

IUPAC5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc(I)c2)n1
InChIInChI=1S/C12H9ClIN3OS/c1-19-12-15-6-9(13)10(17-12)11(18)16-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,16,18)
InChIKeySUGRSRRCNCQJOQ-UHFFFAOYSA-N
MW405.65 g/mol
LogP3.71
Rot. Bonds3

About 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 2983334) has the molecular formula C12H9ClIN3OS and a molecular weight of 405.65 g/mol. Its IUPAC name is 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID2983334
Molecular FormulaC12H9ClIN3OS
Molecular Weight405.65 g/mol
Exact Mass404.92
IUPAC Name5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2cccc(I)c2)n1
InChIInChI=1S/C12H9ClIN3OS/c1-19-12-15-6-9(13)10(17-12)11(18)16-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,16,18)
InChIKeySUGRSRRCNCQJOQ-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 36860018
5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736428
5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653873
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052194
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
5-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24673165
5-chloro-N-[2-(cyclopropylcarbamoyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052974
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115589930
5-chloro-N'-[3-(dimethylamino)benzoyl]-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43051815

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 2983334) is 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2cccc(I)c2)n1.
What is the InChIKey of 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is SUGRSRRCNCQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3OS/c1-19-12-15-6-9(13)10(17-12)11(18)16-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,16,18).
What are the key properties of 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 405.65 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2983334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).