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

C11H15ClF3N3S — CID 114188165

IUPAC6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1NCCSC(F)(F)F
InChIInChI=1S/C11H15ClF3N3S/c1-6(2)9-17-8(12)7(3)10(18-9)16-4-5-19-11(13,14)15/h6H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyIEPQETYQAIHTHV-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.23
Rot. Bonds5

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

6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine (PubChem CID 114188165) has the molecular formula C11H15ClF3N3S and a molecular weight of 313.78 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
PubChem CID114188165
Molecular FormulaC11H15ClF3N3S
Molecular Weight313.78 g/mol
Exact Mass313.06
IUPAC Name6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1NCCSC(F)(F)F
InChIInChI=1S/C11H15ClF3N3S/c1-6(2)9-17-8(12)7(3)10(18-9)16-4-5-19-11(13,14)15/h6H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyIEPQETYQAIHTHV-UHFFFAOYSA-N
XLogP4.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.23
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 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine (CID 114188165) is 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine is Cc1c(Cl)nc(C(C)C)nc1NCCSC(F)(F)F.
What is the InChIKey of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
The InChIKey is IEPQETYQAIHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3S/c1-6(2)9-17-8(12)7(3)10(18-9)16-4-5-19-11(13,14)15/h6H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine?
6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine has a molecular weight of 313.78 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 114188165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).