2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine

C12H17ClF3N3S — CID 106432125

IUPAC2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCSC(F)(F)F
InChIInChI=1S/C12H17ClF3N3S/c1-7-8(13)18-10(11(2,3)4)19-9(7)17-5-6-20-12(14,15)16/h5-6H2,1-4H3,(H,17,18,19)
InChIKeySJPYONKRBIYWAZ-UHFFFAOYSA-N
MW327.80 g/mol
LogP4.40
Rot. Bonds4

About 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine (PubChem CID 106432125) has the molecular formula C12H17ClF3N3S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
PubChem CID106432125
Molecular FormulaC12H17ClF3N3S
Molecular Weight327.80 g/mol
Exact Mass327.08
IUPAC Name2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)(C)C)nc1NCCSC(F)(F)F
InChIInChI=1S/C12H17ClF3N3S/c1-7-8(13)18-10(11(2,3)4)19-9(7)17-5-6-20-12(14,15)16/h5-6H2,1-4H3,(H,17,18,19)
InChIKeySJPYONKRBIYWAZ-UHFFFAOYSA-N
XLogP4.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine (CID 106432125) is 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine is Cc1c(Cl)nc(C(C)(C)C)nc1NCCSC(F)(F)F.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
The InChIKey is SJPYONKRBIYWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3S/c1-7-8(13)18-10(11(2,3)4)19-9(7)17-5-6-20-12(14,15)16/h5-6H2,1-4H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine has a molecular weight of 327.80 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 106432125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).