N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

C9H12F3N3S — CID 106774961

IUPACN-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCNc1cc(SCC)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-3-13-6-5-7(16-4-2)15-8(14-6)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyVAIUBGJCQBHVNW-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.04
Rot. Bonds4

About N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774961) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774961
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCNc1cc(SCC)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-3-13-6-5-7(16-4-2)15-8(14-6)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyVAIUBGJCQBHVNW-UHFFFAOYSA-N
XLogP3.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774961) is N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is CCNc1cc(SCC)nc(C(F)(F)F)n1.
What is the InChIKey of N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VAIUBGJCQBHVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-3-13-6-5-7(16-4-2)15-8(14-6)9(10,11)12/h5H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 251.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-ethylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).