N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine

C11H16F3N3OS — CID 106775212

IUPACN-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCNc1cc(SCCCOC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3OS/c1-3-15-8-7-9(19-6-4-5-18-2)17-10(16-8)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyUXYHGZLEHPNLDR-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.06
Rot. Bonds7

About N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine

N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775212) has the molecular formula C11H16F3N3OS and a molecular weight of 295.33 g/mol. Its IUPAC name is N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775212
Molecular FormulaC11H16F3N3OS
Molecular Weight295.33 g/mol
Exact Mass295.10
IUPAC NameN-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCNc1cc(SCCCOC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3OS/c1-3-15-8-7-9(19-6-4-5-18-2)17-10(16-8)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyUXYHGZLEHPNLDR-UHFFFAOYSA-N
XLogP3.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775212) is N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine is CCNc1cc(SCCCOC)nc(C(F)(F)F)n1.
What is the InChIKey of N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is UXYHGZLEHPNLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3OS/c1-3-15-8-7-9(19-6-4-5-18-2)17-10(16-8)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine?
N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 295.33 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).