2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine

C10H13ClF3N3S — CID 114562897

IUPAC2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSCCC(C)Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C10H13ClF3N3S/c1-6(3-4-18-2)15-8-5-7(10(12,13)14)16-9(11)17-8/h5-6H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyNNUVHUKLOAHSRS-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562897) has the molecular formula C10H13ClF3N3S and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562897
Molecular FormulaC10H13ClF3N3S
Molecular Weight299.75 g/mol
Exact Mass299.05
IUPAC Name2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSCCC(C)Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C10H13ClF3N3S/c1-6(3-4-18-2)15-8-5-7(10(12,13)14)16-9(11)17-8/h5-6H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyNNUVHUKLOAHSRS-UHFFFAOYSA-N
XLogP3.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562933
2-chloro-N-(4-methylpentan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562241
2-chloro-N-pentan-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562202
N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
CID 115875638
2-chloro-N-[1-(2-chlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562389
4-N-(5-methylhexan-2-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565132
2-chloro-N-(3-methylpentan-3-yl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 114174544
N-[1-(3-bromophenyl)ethyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562409
1-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114562913
6-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102716219
2-chloro-N-[2-(2-methylpropoxy)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562937
2-chloro-N-(4-propan-2-yloxybutyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 106013798

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562897) is 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine is CSCCC(C)Nc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is NNUVHUKLOAHSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3S/c1-6(3-4-18-2)15-8-5-7(10(12,13)14)16-9(11)17-8/h5-6H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 299.75 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).