4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

C8H11F3N4O — CID 78929757

IUPAC4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESNc1cc(NCCOCC(F)(F)F)ncn1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)4-16-2-1-13-7-3-6(12)14-5-15-7/h3,5H,1-2,4H2,(H3,12,13,14,15)
InChIKeyPOMSKBBWQKXZMG-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.05
Rot. Bonds5

About 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 78929757) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID78929757
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESNc1cc(NCCOCC(F)(F)F)ncn1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)4-16-2-1-13-7-3-6(12)14-5-15-7/h3,5H,1-2,4H2,(H3,12,13,14,15)
InChIKeyPOMSKBBWQKXZMG-UHFFFAOYSA-N
XLogP1.05
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.05
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 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 78929757) is 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is Nc1cc(NCCOCC(F)(F)F)ncn1.
What is the InChIKey of 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is POMSKBBWQKXZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)4-16-2-1-13-7-3-6(12)14-5-15-7/h3,5H,1-2,4H2,(H3,12,13,14,15).
What are the key properties of 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 236.20 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 78929757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).