N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine

C9H12F3N3OS — CID 168893913

IUPACN-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCOCCNc1nc(SC)ncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-16-4-3-13-7-6(9(10,11)12)5-14-8(15-7)17-2/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyAYHWTZTZAODQQH-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.28
Rot. Bonds5

About N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine

N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 168893913) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID168893913
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC NameN-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCOCCNc1nc(SC)ncc1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-16-4-3-13-7-6(9(10,11)12)5-14-8(15-7)17-2/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyAYHWTZTZAODQQH-UHFFFAOYSA-N
XLogP2.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.28
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-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine (CID 168893913) is N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine is COCCNc1nc(SC)ncc1C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is AYHWTZTZAODQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-16-4-3-13-7-6(9(10,11)12)5-14-8(15-7)17-2/h5H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine?
N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 267.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 168893913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).