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

C17H20FN5O — CID 155974417

IUPAC2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ccnc(OCC23CCCC2CN(c2ncncc2F)C3)n1
InChIInChI=1S/C17H20FN5O/c1-12-4-6-20-16(22-12)24-10-17-5-2-3-13(17)8-23(9-17)15-14(18)7-19-11-21-15/h4,6-7,11,13H,2-3,5,8-10H2,1H3
InChIKeyKCBSSZNCZSMUAW-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.40
Rot. Bonds4

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

2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 155974417) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID155974417
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCc1ccnc(OCC23CCCC2CN(c2ncncc2F)C3)n1
InChIInChI=1S/C17H20FN5O/c1-12-4-6-20-16(22-12)24-10-17-5-2-3-13(17)8-23(9-17)15-14(18)7-19-11-21-15/h4,6-7,11,13H,2-3,5,8-10H2,1H3
InChIKeyKCBSSZNCZSMUAW-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-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 155974417) is 2-(5-fluoropyrimidin-4-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-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is Cc1ccnc(OCC23CCCC2CN(c2ncncc2F)C3)n1.
What is the InChIKey of 2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is KCBSSZNCZSMUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-12-4-6-20-16(22-12)24-10-17-5-2-3-13(17)8-23(9-17)15-14(18)7-19-11-21-15/h4,6-7,11,13H,2-3,5,8-10H2,1H3.
What are the key properties of 2-(5-fluoropyrimidin-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
2-(5-fluoropyrimidin-4-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-4-yl)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 155974417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).