2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine

C15H17F3N4S — CID 145185559

IUPAC2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
SMILESCCCSc1nc(N)c(N)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H17F3N4S/c1-2-7-23-14-21-11(12(19)13(20)22-14)8-9-3-5-10(6-4-9)15(16,17)18/h3-6H,2,7-8,19H2,1H3,(H2,20,21,22)
InChIKeyDLLMXEHFIKWEFQ-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.75
Rot. Bonds5

About 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine

2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine (PubChem CID 145185559) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
PubChem CID145185559
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine
SMILESCCCSc1nc(N)c(N)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H17F3N4S/c1-2-7-23-14-21-11(12(19)13(20)22-14)8-9-3-5-10(6-4-9)15(16,17)18/h3-6H,2,7-8,19H2,1H3,(H2,20,21,22)
InChIKeyDLLMXEHFIKWEFQ-UHFFFAOYSA-N
XLogP3.75
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3,4-difluorophenyl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
CID 161234449
6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4,5-triamine
CID 90898420
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 162613124
4-chloro-2-propylsulfanyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162246502
4-amino-6-ethyl-2-propylsulfanylpyrimidine-5-carbonitrile
CID 100775741
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
5-diazenyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 144950117
3-benzyl-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 10568339
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
3-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 62115238
4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]pyridine-2,3,6-triamine
CID 145371800

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine (CID 145185559) is 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine is CCCSc1nc(N)c(N)c(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
The InChIKey is DLLMXEHFIKWEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S/c1-2-7-23-14-21-11(12(19)13(20)22-14)8-9-3-5-10(6-4-9)15(16,17)18/h3-6H,2,7-8,19H2,1H3,(H2,20,21,22).
What are the key properties of 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine?
2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine has a molecular weight of 342.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-6-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 145185559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).