6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

C9H12ClF3N4S — CID 139410886

IUPAC6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(NCC(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4S/c1-2-3-18-8-16-6(10)5(14)7(17-8)15-4-9(11,12)13/h2-4,14H2,1H3,(H,15,16,17)
InChIKeyNRDPIIAAQVFMFE-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.19
Rot. Bonds5

About 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (PubChem CID 139410886) has the molecular formula C9H12ClF3N4S and a molecular weight of 300.74 g/mol. Its IUPAC name is 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
PubChem CID139410886
Molecular FormulaC9H12ClF3N4S
Molecular Weight300.74 g/mol
Exact Mass300.04
IUPAC Name6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(NCC(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4S/c1-2-3-18-8-16-6(10)5(14)7(17-8)15-4-9(11,12)13/h2-4,14H2,1H3,(H,15,16,17)
InChIKeyNRDPIIAAQVFMFE-UHFFFAOYSA-N
XLogP3.19
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
CID 11436336
6-Chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89094226
6-chloro-N-ethyl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 14151822
N-(4,6-dichloro-2-propylsulfanylpyrimidin-5-yl)-2,2,2-trifluoroacetamide
CID 86280888
6-Chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine-4,5-diamine
CID 141433924
2-(3,3,3-Trifluoropropylsulfanyl)pyrimidine-4,5,6-triamine
CID 141513058
6-Chloro-n4-ethyl-2-(trifluoromethyl)pyrimidine-4,5-diamine
CID 247891
6-chloro-4-N-propan-2-yl-2-(trifluoromethyl)pyrimidine-4,5-diamine
CID 33695452
6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine
CID 106426352
4,6-Dichloro-2-((3,3,3-trifluoropropyl)thio)pyrimidin-5-amine
CID 138110485
4-N-(3-fluorocyclopentyl)-2-propylsulfanylpyrimidine-4,5,6-triamine
CID 144529059
4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-6-methylsulfanylpyrimidin-5-amine
CID 20545071

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (CID 139410886) is 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is CCCSc1nc(Cl)c(N)c(NCC(F)(F)F)n1.
What is the InChIKey of 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The InChIKey is NRDPIIAAQVFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4S/c1-2-3-18-8-16-6(10)5(14)7(17-8)15-4-9(11,12)13/h2-4,14H2,1H3,(H,15,16,17).
What are the key properties of 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine has a molecular weight of 300.74 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propylsulfanyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 139410886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).