5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide

C12H9ClN4O3S — CID 2980333

IUPAC5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H9ClN4O3S/c1-21-12-14-6-7(13)10(16-12)11(18)15-8-4-2-3-5-9(8)17(19)20/h2-6H,1H3,(H,15,18)
InChIKeyAVOBDRRKFTVODN-UHFFFAOYSA-N
MW324.75 g/mol
LogP3.01
Rot. Bonds4

About 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide

5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide (PubChem CID 2980333) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide
PubChem CID2980333
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC Name5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H9ClN4O3S/c1-21-12-14-6-7(13)10(16-12)11(18)15-8-4-2-3-5-9(8)17(19)20/h2-6H,1H3,(H,15,18)
InChIKeyAVOBDRRKFTVODN-UHFFFAOYSA-N
XLogP3.01
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide (CID 2980333) is 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide?
The InChIKey is AVOBDRRKFTVODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c1-21-12-14-6-7(13)10(16-12)11(18)15-8-4-2-3-5-9(8)17(19)20/h2-6H,1H3,(H,15,18).
What are the key properties of 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide?
5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide has a molecular weight of 324.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-N-(2-nitrophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 2980333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).