4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide

C12H7Cl4N3OS — CID 155195547

IUPAC4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)n1
InChIInChI=1S/C12H7Cl4N3OS/c1-21-12-17-4-6(10(16)19-12)11(20)18-9-7(14)2-5(13)3-8(9)15/h2-4H,1H3,(H,18,20)
InChIKeyCOJYZFJNBOPOKI-UHFFFAOYSA-N
MW383.09 g/mol
LogP5.06
Rot. Bonds3

About 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide

4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide (PubChem CID 155195547) has the molecular formula C12H7Cl4N3OS and a molecular weight of 383.09 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide
PubChem CID155195547
Molecular FormulaC12H7Cl4N3OS
Molecular Weight383.09 g/mol
Exact Mass380.91
IUPAC Name4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)n1
InChIInChI=1S/C12H7Cl4N3OS/c1-21-12-17-4-6(10(16)19-12)11(20)18-9-7(14)2-5(13)3-8(9)15/h2-4H,1H3,(H,18,20)
InChIKeyCOJYZFJNBOPOKI-UHFFFAOYSA-N
XLogP5.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.09
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide (CID 155195547) is 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(Cl)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide?
The InChIKey is COJYZFJNBOPOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl4N3OS/c1-21-12-17-4-6(10(16)19-12)11(20)18-9-7(14)2-5(13)3-8(9)15/h2-4H,1H3,(H,18,20).
What are the key properties of 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide?
4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide has a molecular weight of 383.09 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-N-(2,4,6-trichlorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155195547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).