2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine

C8H9FN4 — CID 130693891

IUPAC2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine
SMILESNc1nc(N2CC=CC2)ncc1F
InChIInChI=1S/C8H9FN4/c9-6-5-11-8(12-7(6)10)13-3-1-2-4-13/h1-2,5H,3-4H2,(H2,10,11,12)
InChIKeyCXXPIIJOJREWGF-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.57
Rot. Bonds1

About 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine

2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine (PubChem CID 130693891) has the molecular formula C8H9FN4 and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine
PubChem CID130693891
Molecular FormulaC8H9FN4
Molecular Weight180.19 g/mol
Exact Mass180.08
IUPAC Name2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine
SMILESNc1nc(N2CC=CC2)ncc1F
InChIInChI=1S/C8H9FN4/c9-6-5-11-8(12-7(6)10)13-3-1-2-4-13/h1-2,5H,3-4H2,(H2,10,11,12)
InChIKeyCXXPIIJOJREWGF-UHFFFAOYSA-N
XLogP0.57
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine (CID 130693891) is 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine is Nc1nc(N2CC=CC2)ncc1F.
What is the InChIKey of 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is CXXPIIJOJREWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4/c9-6-5-11-8(12-7(6)10)13-3-1-2-4-13/h1-2,5H,3-4H2,(H2,10,11,12).
What are the key properties of 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine?
2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 180.19 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydropyrrol-1-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 130693891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).