5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine

C9H11BrFN3O — CID 171700815

IUPAC5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine
SMILESCOc1nc(N2CCC(F)C2)ncc1Br
InChIInChI=1S/C9H11BrFN3O/c1-15-8-7(10)4-12-9(13-8)14-3-2-6(11)5-14/h4,6H,2-3,5H2,1H3
InChIKeySJYBFMMDRJPEPC-UHFFFAOYSA-N
MW276.11 g/mol
LogP1.80
Rot. Bonds2

About 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine

5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine (PubChem CID 171700815) has the molecular formula C9H11BrFN3O and a molecular weight of 276.11 g/mol. Its IUPAC name is 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine
PubChem CID171700815
Molecular FormulaC9H11BrFN3O
Molecular Weight276.11 g/mol
Exact Mass275.01
IUPAC Name5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine
SMILESCOc1nc(N2CCC(F)C2)ncc1Br
InChIInChI=1S/C9H11BrFN3O/c1-15-8-7(10)4-12-9(13-8)14-3-2-6(11)5-14/h4,6H,2-3,5H2,1H3
InChIKeySJYBFMMDRJPEPC-UHFFFAOYSA-N
XLogP1.80
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine?
The IUPAC name of 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine (CID 171700815) is 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine.
What is the SMILES notation for 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine?
The canonical SMILES for 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine is COc1nc(N2CCC(F)C2)ncc1Br.
What is the InChIKey of 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine?
The InChIKey is SJYBFMMDRJPEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3O/c1-15-8-7(10)4-12-9(13-8)14-3-2-6(11)5-14/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine?
5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine has a molecular weight of 276.11 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluoropyrrolidin-1-yl)-4-methoxypyrimidine is sourced from PubChem (CID 171700815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).