2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C16H17F2N5O — CID 154853531

IUPAC2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFc1cnc(OCC23CCCC2CN(c2ncncc2F)C3)nc1
InChIInChI=1S/C16H17F2N5O/c17-12-4-20-15(21-5-12)24-9-16-3-1-2-11(16)7-23(8-16)14-13(18)6-19-10-22-14/h4-6,10-11H,1-3,7-9H2
InChIKeyFJSDXRBVOJNJLH-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.23
Rot. Bonds4

About 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 154853531) has the molecular formula C16H17F2N5O and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID154853531
Molecular FormulaC16H17F2N5O
Molecular Weight333.34 g/mol
Exact Mass333.14
IUPAC Name2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFc1cnc(OCC23CCCC2CN(c2ncncc2F)C3)nc1
InChIInChI=1S/C16H17F2N5O/c17-12-4-20-15(21-5-12)24-9-16-3-1-2-11(16)7-23(8-16)14-13(18)6-19-10-22-14/h4-6,10-11H,1-3,7-9H2
InChIKeyFJSDXRBVOJNJLH-UHFFFAOYSA-N
XLogP2.23
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 154853531) is 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Fc1cnc(OCC23CCCC2CN(c2ncncc2F)C3)nc1.
What is the InChIKey of 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is FJSDXRBVOJNJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O/c17-12-4-20-15(21-5-12)24-9-16-3-1-2-11(16)7-23(8-16)14-13(18)6-19-10-22-14/h4-6,10-11H,1-3,7-9H2.
What are the key properties of 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 333.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-4-yl)-3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 154853531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).