2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine

C9H13F3N4O — CID 80845855

IUPAC2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
SMILESCNc1nccc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-13-8-15-3-2-7(16-8)14-4-5-17-6-9(10,11)12/h2-3H,4-6H2,1H3,(H2,13,14,15,16)
InChIKeyCXHRCVSJDKUVDA-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.51
Rot. Bonds6

About 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine

2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine (PubChem CID 80845855) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
PubChem CID80845855
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
SMILESCNc1nccc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-13-8-15-3-2-7(16-8)14-4-5-17-6-9(10,11)12/h2-3H,4-6H2,1H3,(H2,13,14,15,16)
InChIKeyCXHRCVSJDKUVDA-UHFFFAOYSA-N
XLogP1.51
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
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 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine (CID 80845855) is 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine is CNc1nccc(NCCOCC(F)(F)F)n1.
What is the InChIKey of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
The InChIKey is CXHRCVSJDKUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-13-8-15-3-2-7(16-8)14-4-5-17-6-9(10,11)12/h2-3H,4-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine has a molecular weight of 250.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80845855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).