5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide

C13H8ClF2N3O3S — CID 24653873

IUPAC5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C13H8ClF2N3O3S/c1-23-12-17-5-7(14)10(19-12)11(20)18-6-2-3-8-9(4-6)22-13(15,16)21-8/h2-5H,1H3,(H,18,20)
InChIKeySBRGDDVOFXFSKD-UHFFFAOYSA-N
MW359.74 g/mol
LogP3.43
Rot. Bonds3

About 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 24653873) has the molecular formula C13H8ClF2N3O3S and a molecular weight of 359.74 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID24653873
Molecular FormulaC13H8ClF2N3O3S
Molecular Weight359.74 g/mol
Exact Mass358.99
IUPAC Name5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C13H8ClF2N3O3S/c1-23-12-17-5-7(14)10(19-12)11(20)18-6-2-3-8-9(4-6)22-13(15,16)21-8/h2-5H,1H3,(H,18,20)
InChIKeySBRGDDVOFXFSKD-UHFFFAOYSA-N
XLogP3.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(3-iodo-4-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 36860018
5-chloro-N-(3-iodophenyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 2983334
5-chloro-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 60728722
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052194
4-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 18204016
3-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 107517736
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3-carboxamide
CID 24532820
5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide
CID 55773877
4-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxamide
CID 65354860
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
5-chloro-N-(3-methyl-2-pyridinyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6462899
5-chloro-N'-(2-methylfuran-3-carbonyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 24672631

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 24653873) is 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is SBRGDDVOFXFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2N3O3S/c1-23-12-17-5-7(14)10(19-12)11(20)18-6-2-3-8-9(4-6)22-13(15,16)21-8/h2-5H,1H3,(H,18,20).
What are the key properties of 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 359.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 24653873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).