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

C13H21F3N4O — CID 80819387

IUPAC5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCOCC(F)(F)F)c1CC
InChIInChI=1S/C13H21F3N4O/c1-3-5-17-11-10(4-2)12(20-9-19-11)18-6-7-21-8-13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyOIVQGQSKRBAQJO-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.85
Rot. Bonds9

About 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80819387) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80819387
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCOCC(F)(F)F)c1CC
InChIInChI=1S/C13H21F3N4O/c1-3-5-17-11-10(4-2)12(20-9-19-11)18-6-7-21-8-13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyOIVQGQSKRBAQJO-UHFFFAOYSA-N
XLogP2.85
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.85
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 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80819387) is 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is CCCNc1ncnc(NCCOCC(F)(F)F)c1CC.
What is the InChIKey of 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is OIVQGQSKRBAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-3-5-17-11-10(4-2)12(20-9-19-11)18-6-7-21-8-13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 306.33 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80819387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).