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

C17H20FN5O — CID 163343911

IUPAC3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1cc(N2CC3CCCC3(COc3ncc(F)cn3)C2)ncn1
InChIInChI=1S/C17H20FN5O/c1-12-5-15(22-11-21-12)23-8-13-3-2-4-17(13,9-23)10-24-16-19-6-14(18)7-20-16/h5-7,11,13H,2-4,8-10H2,1H3
InChIKeyVMCCPOVKMFLIKU-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.40
Rot. Bonds4

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

3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 163343911) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID163343911
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1cc(N2CC3CCCC3(COc3ncc(F)cn3)C2)ncn1
InChIInChI=1S/C17H20FN5O/c1-12-5-15(22-11-21-12)23-8-13-3-2-4-17(13,9-23)10-24-16-19-6-14(18)7-20-16/h5-7,11,13H,2-4,8-10H2,1H3
InChIKeyVMCCPOVKMFLIKU-UHFFFAOYSA-N
XLogP2.40
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 163343911) is 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Cc1cc(N2CC3CCCC3(COc3ncc(F)cn3)C2)ncn1.
What is the InChIKey of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is VMCCPOVKMFLIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-12-5-15(22-11-21-12)23-8-13-3-2-4-17(13,9-23)10-24-16-19-6-14(18)7-20-16/h5-7,11,13H,2-4,8-10H2,1H3.
What are the key properties of 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 329.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(5-fluoropyrimidin-2-yl)oxymethyl]-2-(6-methylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 163343911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).