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

C11H17F3N4O — CID 80846286

IUPAC5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1NCCOCC(F)(F)F
InChIInChI=1S/C11H17F3N4O/c1-2-3-8-9(15)17-7-18-10(8)16-4-5-19-6-11(12,13)14/h7H,2-6H2,1H3,(H3,15,16,17,18)
InChIKeyZNSZGFPPKQSUBA-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.00
Rot. Bonds7

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

5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80846286) has the molecular formula C11H17F3N4O and a molecular weight of 278.28 g/mol. Its IUPAC name is 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80846286
Molecular FormulaC11H17F3N4O
Molecular Weight278.28 g/mol
Exact Mass278.14
IUPAC Name5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1NCCOCC(F)(F)F
InChIInChI=1S/C11H17F3N4O/c1-2-3-8-9(15)17-7-18-10(8)16-4-5-19-6-11(12,13)14/h7H,2-6H2,1H3,(H3,15,16,17,18)
InChIKeyZNSZGFPPKQSUBA-UHFFFAOYSA-N
XLogP2.00
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.00
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-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80846286) is 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is CCCc1c(N)ncnc1NCCOCC(F)(F)F.
What is the InChIKey of 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is ZNSZGFPPKQSUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O/c1-2-3-8-9(15)17-7-18-10(8)16-4-5-19-6-11(12,13)14/h7H,2-6H2,1H3,(H3,15,16,17,18).
What are the key properties of 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 278.28 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80846286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).