2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

C9H11ClF3N3O — CID 79073797

IUPAC2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NCCOCC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O/c1-6-4-15-8(10)16-7(6)14-2-3-17-5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyFGCNEONRNPZYEU-UHFFFAOYSA-N
MW269.65 g/mol
LogP2.43
Rot. Bonds5

About 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine

2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (PubChem CID 79073797) has the molecular formula C9H11ClF3N3O and a molecular weight of 269.65 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
PubChem CID79073797
Molecular FormulaC9H11ClF3N3O
Molecular Weight269.65 g/mol
Exact Mass269.05
IUPAC Name2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
SMILESCc1cnc(Cl)nc1NCCOCC(F)(F)F
InChIInChI=1S/C9H11ClF3N3O/c1-6-4-15-8(10)16-7(6)14-2-3-17-5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,16)
InChIKeyFGCNEONRNPZYEU-UHFFFAOYSA-N
XLogP2.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 52.43
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-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine (CID 79073797) is 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is Cc1cnc(Cl)nc1NCCOCC(F)(F)F.
What is the InChIKey of 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is FGCNEONRNPZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O/c1-6-4-15-8(10)16-7(6)14-2-3-17-5-9(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine?
2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 269.65 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 79073797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).