4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine

C11H16F3N3O — CID 112638366

IUPAC4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCCCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O/c1-8(2)18-9-4-7-16-10(17-9)15-6-3-5-11(12,13)14/h4,7-8H,3,5-6H2,1-2H3,(H,15,16,17)
InChIKeySPGLOXFZJACHLW-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.02
Rot. Bonds6

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

4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine (PubChem CID 112638366) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
PubChem CID112638366
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCCCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O/c1-8(2)18-9-4-7-16-10(17-9)15-6-3-5-11(12,13)14/h4,7-8H,3,5-6H2,1-2H3,(H,15,16,17)
InChIKeySPGLOXFZJACHLW-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.02
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-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The IUPAC name of 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine (CID 112638366) is 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine.
What is the SMILES notation for 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The canonical SMILES for 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine is CC(C)Oc1ccnc(NCCCC(F)(F)F)n1.
What is the InChIKey of 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
The InChIKey is SPGLOXFZJACHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-8(2)18-9-4-7-16-10(17-9)15-6-3-5-11(12,13)14/h4,7-8H,3,5-6H2,1-2H3,(H,15,16,17).
What are the key properties of 4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine?
4-propan-2-yloxy-N-(4,4,4-trifluorobutyl)pyrimidin-2-amine has a molecular weight of 263.26 g/mol, XLogP of 3.02, 6 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-(4,4,4-trifluorobutyl)pyrimidin-2-amine is sourced from PubChem (CID 112638366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).