N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

C11H16F3N3O2S — CID 167019980

IUPACN-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCSc1nc(NCC(OC)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2S/c1-4-20-10-16-7(11(12,13)14)5-8(17-10)15-6-9(18-2)19-3/h5,9H,4,6H2,1-3H3,(H,15,16,17)
InChIKeyPTNQPBMXGYUWNZ-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.64
Rot. Bonds7

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

N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 167019980) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID167019980
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC NameN-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCSc1nc(NCC(OC)OC)cc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2S/c1-4-20-10-16-7(11(12,13)14)5-8(17-10)15-6-9(18-2)19-3/h5,9H,4,6H2,1-3H3,(H,15,16,17)
InChIKeyPTNQPBMXGYUWNZ-UHFFFAOYSA-N
XLogP2.64
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 167019980) is N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is CCSc1nc(NCC(OC)OC)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PTNQPBMXGYUWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-4-20-10-16-7(11(12,13)14)5-8(17-10)15-6-9(18-2)19-3/h5,9H,4,6H2,1-3H3,(H,15,16,17).
What are the key properties of N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 311.33 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-ethylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 167019980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).