5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine

C17H16ClF6N3OS — CID 171390819

IUPAC5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine
SMILESCc1cc(F)c(OCCCNc2ncnc(C(F)F)c2Cl)cc1SCC(F)(F)F
InChIInChI=1S/C17H16ClF6N3OS/c1-9-5-10(19)11(6-12(9)29-7-17(22,23)24)28-4-2-3-25-16-13(18)14(15(20)21)26-8-27-16/h5-6,8,15H,2-4,7H2,1H3,(H,25,26,27)
InChIKeyXYQYGCZPJXKOFL-UHFFFAOYSA-N
MW459.84 g/mol
LogP6.05
Rot. Bonds9

About 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine

5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine (PubChem CID 171390819) has the molecular formula C17H16ClF6N3OS and a molecular weight of 459.84 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine
PubChem CID171390819
Molecular FormulaC17H16ClF6N3OS
Molecular Weight459.84 g/mol
Exact Mass459.06
IUPAC Name5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine
SMILESCc1cc(F)c(OCCCNc2ncnc(C(F)F)c2Cl)cc1SCC(F)(F)F
InChIInChI=1S/C17H16ClF6N3OS/c1-9-5-10(19)11(6-12(9)29-7-17(22,23)24)28-4-2-3-25-16-13(18)14(15(20)21)26-8-27-16/h5-6,8,15H,2-4,7H2,1H3,(H,25,26,27)
InChIKeyXYQYGCZPJXKOFL-UHFFFAOYSA-N
XLogP6.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.84
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
CID 171390658
5-chloro-N-[2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-6-(difluoromethyl)-2-methylpyrimidin-4-amine
CID 162513998
5-chloro-N-[2-[6-(2,4-dichlorophenoxy)-3-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 90131296
6-chloro-5-methyl-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 115521565
5-chloro-N-[2-[2-(4-chlorophenoxy)-4-pyridinyl]ethyl]-6-(difluoromethyl)pyrimidin-4-amine
CID 165361880
5-chloro-N-[2-(2-ethyl-4-propan-2-ylphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 15588061
6-chloro-N-[3-(2-methylphenoxy)propyl]-5-propan-2-ylpyrimidin-4-amine
CID 13066830
N-[2-(4-butan-2-yl-2-ethylphenoxy)ethyl]-5-chloro-6-methylpyrimidin-4-amine
CID 15588065
5-chloro-6-methyl-N-[2-(2-methyl-4-pentan-2-ylphenoxy)ethyl]pyrimidin-4-amine
CID 15588049
5-chloro-6-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
CID 15588039
5-chloro-N-[1-[(3,5-dichloro-2-pyridinyl)oxy]propan-2-yl]-6-(difluoromethyl)pyrimidin-4-amine
CID 162514070
5-chloro-6-(1-fluoroethyl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 11079009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine (CID 171390819) is 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine is Cc1cc(F)c(OCCCNc2ncnc(C(F)F)c2Cl)cc1SCC(F)(F)F.
What is the InChIKey of 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine?
The InChIKey is XYQYGCZPJXKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF6N3OS/c1-9-5-10(19)11(6-12(9)29-7-17(22,23)24)28-4-2-3-25-16-13(18)14(15(20)21)26-8-27-16/h5-6,8,15H,2-4,7H2,1H3,(H,25,26,27).
What are the key properties of 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine?
5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine has a molecular weight of 459.84 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(difluoromethyl)-N-[3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenoxy]propyl]pyrimidin-4-amine is sourced from PubChem (CID 171390819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).