N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

C12H9ClFN3O2S — CID 138521565

IUPACN-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2c(F)cccc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H9ClFN3O2S/c1-20-12-15-5-6(11(19)17-12)10(18)16-9-7(13)3-2-4-8(9)14/h2-5H,1H3,(H,16,18)(H,15,17,19)
InChIKeyBJFQQHGDGQLKCO-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.54
Rot. Bonds3

About N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 138521565) has the molecular formula C12H9ClFN3O2S and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID138521565
Molecular FormulaC12H9ClFN3O2S
Molecular Weight313.74 g/mol
Exact Mass313.01
IUPAC NameN-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2c(F)cccc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H9ClFN3O2S/c1-20-12-15-5-6(11(19)17-12)10(18)16-9-7(13)3-2-4-8(9)14/h2-5H,1H3,(H,16,18)(H,15,17,19)
InChIKeyBJFQQHGDGQLKCO-UHFFFAOYSA-N
XLogP2.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 138521421
N-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 597991
5-chloro-N-(2-chloro-6-fluorophenyl)-2-(methylamino)pyridine-4-carboxamide
CID 114924765
5-chloro-N-(2-chloro-6-fluorophenyl)pyrazine-2-carboxamide
CID 107372206
5-acetyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 56698983
5-amino-N-(2-chloro-6-fluorophenyl)pyrazine-2-carboxamide
CID 107377043
N-(2-chloro-6-fluorophenyl)-2-(ethylamino)-3-fluoropyridine-4-carboxamide
CID 105387655
N-(2-chloro-6-fluorophenyl)-2-(cyclopropylamino)-5-fluoropyridine-3-carboxamide
CID 162350144
N-(3-chloro-4-fluorophenyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110859395
N-(2-amino-6-fluorophenyl)-3-chloro-2-fluorobenzamide
CID 81314667
2-chloro-N-(2-chloro-6-fluorophenyl)-4-[methyl(oxolan-2-yl)amino]pyrimidine-5-carboxamide
CID 121410379
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 138521565) is N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2c(F)cccc2Cl)c(=O)[nH]1.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is BJFQQHGDGQLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2S/c1-20-12-15-5-6(11(19)17-12)10(18)16-9-7(13)3-2-4-8(9)14/h2-5H,1H3,(H,16,18)(H,15,17,19).
What are the key properties of N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 138521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).