4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

C14H13ClF3N3S — CID 86658167

IUPAC4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCSc1cccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C14H13ClF3N3S/c1-2-6-22-10-5-3-4-9(7-10)20-13-19-8-11(12(15)21-13)14(16,17)18/h3-5,7-8H,2,6H2,1H3,(H,19,20,21)
InChIKeyIXNBOSFMJMCZTG-UHFFFAOYSA-N
MW347.79 g/mol
LogP5.39
Rot. Bonds5

About 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 86658167) has the molecular formula C14H13ClF3N3S and a molecular weight of 347.79 g/mol. Its IUPAC name is 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID86658167
Molecular FormulaC14H13ClF3N3S
Molecular Weight347.79 g/mol
Exact Mass347.05
IUPAC Name4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCSc1cccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c1
InChIInChI=1S/C14H13ClF3N3S/c1-2-6-22-10-5-3-4-9(7-10)20-13-19-8-11(12(15)21-13)14(16,17)18/h3-5,7-8H,2,6H2,1H3,(H,19,20,21)
InChIKeyIXNBOSFMJMCZTG-UHFFFAOYSA-N
XLogP5.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.79
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 146252488
4-(3-chlorophenyl)-N-(3-propylsulfanylphenyl)-1,3-thiazol-2-amine
CID 122183985
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium
CID 87325956
[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium
CID 87326899
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate
CID 154433575
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
CID 21080390
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
4-chloro-2-ethyl-5-(trifluoromethyl)pyrimidine
CID 75132224
[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
CID 175488433
4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine
CID 166899433
5-chloro-2-N-ethyl-4-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 80767890
4-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyrimidine
CID 135374377

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 86658167) is 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is CCCSc1cccc(Nc2ncc(C(F)(F)F)c(Cl)n2)c1.
What is the InChIKey of 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IXNBOSFMJMCZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3S/c1-2-6-22-10-5-3-4-9(7-10)20-13-19-8-11(12(15)21-13)14(16,17)18/h3-5,7-8H,2,6H2,1H3,(H,19,20,21).
What are the key properties of 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 347.79 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 86658167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).