5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide

C13H12ClN3OS — CID 1259415

IUPAC5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C13H12ClN3OS/c1-2-19-13-15-8-10(14)11(17-13)12(18)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)
InChIKeyZXJAHOKFTPHWHN-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.49
Rot. Bonds4

About 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide

5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide (PubChem CID 1259415) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide
PubChem CID1259415
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide
SMILESCCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C13H12ClN3OS/c1-2-19-13-15-8-10(14)11(17-13)12(18)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18)
InChIKeyZXJAHOKFTPHWHN-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide (CID 1259415) is 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide is CCSc1ncc(Cl)c(C(=O)Nc2ccccc2)n1.
What is the InChIKey of 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide?
The InChIKey is ZXJAHOKFTPHWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-2-19-13-15-8-10(14)11(17-13)12(18)16-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,16,18).
What are the key properties of 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide?
5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide has a molecular weight of 293.78 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 1259415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).