4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine

C11H16F3N3O2 — CID 82789031

IUPAC4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine
SMILESCCCOc1ncnc(OCCCC(F)(F)F)c1N
InChIInChI=1S/C11H16F3N3O2/c1-2-5-18-9-8(15)10(17-7-16-9)19-6-3-4-11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyDVTNWWWRAARYPW-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.57
Rot. Bonds7

About 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine

4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine (PubChem CID 82789031) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine
PubChem CID82789031
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine
SMILESCCCOc1ncnc(OCCCC(F)(F)F)c1N
InChIInChI=1S/C11H16F3N3O2/c1-2-5-18-9-8(15)10(17-7-16-9)19-6-3-4-11(12,13)14/h7H,2-6,15H2,1H3
InChIKeyDVTNWWWRAARYPW-UHFFFAOYSA-N
XLogP2.57
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine?
The IUPAC name of 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine (CID 82789031) is 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine?
The canonical SMILES for 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine is CCCOc1ncnc(OCCCC(F)(F)F)c1N.
What is the InChIKey of 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine?
The InChIKey is DVTNWWWRAARYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-2-5-18-9-8(15)10(17-7-16-9)19-6-3-4-11(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine?
4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine has a molecular weight of 279.26 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-6-(4,4,4-trifluorobutoxy)pyrimidin-5-amine is sourced from PubChem (CID 82789031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).