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

C17H20FN5O — CID 155974416

IUPAC2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ccnc(OCC23CCCC2CN(c2ncc(F)cn2)C3)n1
InChIInChI=1S/C17H20FN5O/c1-12-4-6-19-16(22-12)24-11-17-5-2-3-13(17)9-23(10-17)15-20-7-14(18)8-21-15/h4,6-8,13H,2-3,5,9-11H2,1H3
InChIKeyNZWKIOOEWKUMKG-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.40
Rot. Bonds4

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

2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 155974416) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID155974416
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ccnc(OCC23CCCC2CN(c2ncc(F)cn2)C3)n1
InChIInChI=1S/C17H20FN5O/c1-12-4-6-19-16(22-12)24-11-17-5-2-3-13(17)9-23(10-17)15-20-7-14(18)8-21-15/h4,6-8,13H,2-3,5,9-11H2,1H3
InChIKeyNZWKIOOEWKUMKG-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 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 155974416) is 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Cc1ccnc(OCC23CCCC2CN(c2ncc(F)cn2)C3)n1.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is NZWKIOOEWKUMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-12-4-6-19-16(22-12)24-11-17-5-2-3-13(17)9-23(10-17)15-20-7-14(18)8-21-15/h4,6-8,13H,2-3,5,9-11H2,1H3.
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-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 2-(5-fluoropyrimidin-2-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 155974416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).