2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

C11H12F3N3O — CID 174980028

IUPAC2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCCCOc1ncc2cc(C(F)(F)F)[nH]c2n1
InChIInChI=1S/C11H12F3N3O/c1-2-3-4-18-10-15-6-7-5-8(11(12,13)14)16-9(7)17-10/h5-6H,2-4H2,1H3,(H,15,16,17)
InChIKeySPKHANVBIGBUCU-UHFFFAOYSA-N
MW259.23 g/mol
LogP3.16
Rot. Bonds4

About 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine

2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 174980028) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID174980028
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCCCOc1ncc2cc(C(F)(F)F)[nH]c2n1
InChIInChI=1S/C11H12F3N3O/c1-2-3-4-18-10-15-6-7-5-8(11(12,13)14)16-9(7)17-10/h5-6H,2-4H2,1H3,(H,15,16,17)
InChIKeySPKHANVBIGBUCU-UHFFFAOYSA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 174980028) is 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is CCCCOc1ncc2cc(C(F)(F)F)[nH]c2n1.
What is the InChIKey of 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SPKHANVBIGBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-2-3-4-18-10-15-6-7-5-8(11(12,13)14)16-9(7)17-10/h5-6H,2-4H2,1H3,(H,15,16,17).
What are the key properties of 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine?
2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 259.23 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 174980028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).