5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C14H18F3N5S — CID 68952597

IUPAC5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCC(C)c1c(NCC(F)(F)F)nc(-n2cccn2)nc1SC
InChIInChI=1S/C14H18F3N5S/c1-4-9(2)10-11(18-8-14(15,16)17)20-13(21-12(10)23-3)22-7-5-6-19-22/h5-7,9H,4,8H2,1-3H3,(H,18,20,21)
InChIKeySSOXXOWQBAFMCO-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.87
Rot. Bonds6

About 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 68952597) has the molecular formula C14H18F3N5S and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID68952597
Molecular FormulaC14H18F3N5S
Molecular Weight345.39 g/mol
Exact Mass345.12
IUPAC Name5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCC(C)c1c(NCC(F)(F)F)nc(-n2cccn2)nc1SC
InChIInChI=1S/C14H18F3N5S/c1-4-9(2)10-11(18-8-14(15,16)17)20-13(21-12(10)23-3)22-7-5-6-19-22/h5-7,9H,4,8H2,1-3H3,(H,18,20,21)
InChIKeySSOXXOWQBAFMCO-UHFFFAOYSA-N
XLogP3.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 68952597) is 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCC(C)c1c(NCC(F)(F)F)nc(-n2cccn2)nc1SC.
What is the InChIKey of 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is SSOXXOWQBAFMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5S/c1-4-9(2)10-11(18-8-14(15,16)17)20-13(21-12(10)23-3)22-7-5-6-19-22/h5-7,9H,4,8H2,1-3H3,(H,18,20,21).
What are the key properties of 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 345.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-methylsulfanyl-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 68952597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).