N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide

C9H8Cl2F3N3OS — CID 86280888

IUPACN-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(Cl)n1
InChIInChI=1S/C9H8Cl2F3N3OS/c1-2-3-19-8-16-5(10)4(6(11)17-8)15-7(18)9(12,13)14/h2-3H2,1H3,(H,15,18)
InChIKeyHDCVLUOMFNYAMA-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.79
Rot. Bonds4

About N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide

N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 86280888) has the molecular formula C9H8Cl2F3N3OS and a molecular weight of 334.15 g/mol. Its IUPAC name is N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
PubChem CID86280888
Molecular FormulaC9H8Cl2F3N3OS
Molecular Weight334.15 g/mol
Exact Mass332.97
IUPAC NameN-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(Cl)n1
InChIInChI=1S/C9H8Cl2F3N3OS/c1-2-3-19-8-16-5(10)4(6(11)17-8)15-7(18)9(12,13)14/h2-3H2,1H3,(H,15,18)
InChIKeyHDCVLUOMFNYAMA-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
CID 11436336
N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2-difluoropropanamide
CID 123728866
N-(4-chloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
CID 131994283
6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 139410886
7-Chloro-9-propylsulfanyl-4-(trifluoromethyl)-3lambda3-chlora-2-oxa-5,8,10-triazabicyclo[4.4.0]deca-1(6),3,7,9-tetraene
CID 144730427
4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide;iodomethane;triiodovanadium
CID 160601895
4,6-Dichloro-2-((3,3,3-trifluoropropyl)thio)pyrimidin-5-amine
CID 138110485
N-(4-chloro-6-methyl-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
CID 162543942
2-(Butylthio)-4,6-dichloropyrimidin-5-amine
CID 22268935
N-(4,6-Dichloro-2-(propylthio)pyrimidin-5-yl)formamide
CID 66575800
N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)acetamide
CID 141358250
4,6-Dichloro-2-propylsulfanylpyrimidin-5-amine;ethane
CID 144658244

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide (CID 86280888) is N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide is CCCSc1nc(Cl)c(NC(=O)C(F)(F)F)c(Cl)n1.
What is the InChIKey of N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is HDCVLUOMFNYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2F3N3OS/c1-2-3-19-8-16-5(10)4(6(11)17-8)15-7(18)9(12,13)14/h2-3H2,1H3,(H,15,18).
What are the key properties of N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide?
N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 334.15 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86280888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).