6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C10H10F3N3O — CID 22599819

IUPAC6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCC#CCOc1cc(NCC(F)(F)F)ncn1
InChIInChI=1S/C10H10F3N3O/c1-2-3-4-17-9-5-8(15-7-16-9)14-6-10(11,12)13/h5,7H,4,6H2,1H3,(H,14,15,16)
InChIKeyZRHUMJLELQHPAE-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.85
Rot. Bonds4

About 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 22599819) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID22599819
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCC#CCOc1cc(NCC(F)(F)F)ncn1
InChIInChI=1S/C10H10F3N3O/c1-2-3-4-17-9-5-8(15-7-16-9)14-6-10(11,12)13/h5,7H,4,6H2,1H3,(H,14,15,16)
InChIKeyZRHUMJLELQHPAE-UHFFFAOYSA-N
XLogP1.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 22599819) is 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CC#CCOc1cc(NCC(F)(F)F)ncn1.
What is the InChIKey of 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is ZRHUMJLELQHPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-2-3-4-17-9-5-8(15-7-16-9)14-6-10(11,12)13/h5,7H,4,6H2,1H3,(H,14,15,16).
What are the key properties of 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 245.20 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-ynoxy-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 22599819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).