4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine

C12H18F3N3O — CID 112638372

IUPAC4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCCCCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-9(2)19-10-5-8-17-11(18-10)16-7-4-3-6-12(13,14)15/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17,18)
InChIKeyKLLITQNWMCWUTL-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.41
Rot. Bonds7

About 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine

4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine (PubChem CID 112638372) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine
PubChem CID112638372
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCCCCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O/c1-9(2)19-10-5-8-17-11(18-10)16-7-4-3-6-12(13,14)15/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17,18)
InChIKeyKLLITQNWMCWUTL-UHFFFAOYSA-N
XLogP3.41
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine?
The IUPAC name of 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine (CID 112638372) is 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine.
What is the SMILES notation for 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine?
The canonical SMILES for 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine is CC(C)Oc1ccnc(NCCCCC(F)(F)F)n1.
What is the InChIKey of 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine?
The InChIKey is KLLITQNWMCWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9(2)19-10-5-8-17-11(18-10)16-7-4-3-6-12(13,14)15/h5,8-9H,3-4,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine?
4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine has a molecular weight of 277.29 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-(5,5,5-trifluoropentyl)pyrimidin-2-amine is sourced from PubChem (CID 112638372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).