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

C11H15ClF3N3S — CID 114562933

IUPAC2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCSCCC(C)Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C11H15ClF3N3S/c1-3-19-5-4-7(2)16-9-6-8(11(13,14)15)17-10(12)18-9/h6-7H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyRDCXHKBPZBIQJT-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.09
Rot. Bonds6

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

2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562933) has the molecular formula C11H15ClF3N3S and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562933
Molecular FormulaC11H15ClF3N3S
Molecular Weight313.78 g/mol
Exact Mass313.06
IUPAC Name2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCSCCC(C)Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C11H15ClF3N3S/c1-3-19-5-4-7(2)16-9-6-8(11(13,14)15)17-10(12)18-9/h6-7H,3-5H2,1-2H3,(H,16,17,18)
InChIKeyRDCXHKBPZBIQJT-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.09
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-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562933) is 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine is CCSCCC(C)Nc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is RDCXHKBPZBIQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3S/c1-3-19-5-4-7(2)16-9-6-8(11(13,14)15)17-10(12)18-9/h6-7H,3-5H2,1-2H3,(H,16,17,18).
What are the key properties of 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 313.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-ethylsulfanylbutan-2-yl)-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).