[2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

C18H20FN3O — CID 155974594

IUPAC[2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOCC12CCCC1CN(c1ncnc(-c3ccccc3)c1F)C2
InChIInChI=1S/C18H20FN3O/c19-15-16(13-5-2-1-3-6-13)20-12-21-17(15)22-9-14-7-4-8-18(14,10-22)11-23/h1-3,5-6,12,14,23H,4,7-11H2
InChIKeyIZDCMBPFAIJMTL-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.88
Rot. Bonds3

About [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

[2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (PubChem CID 155974594) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
PubChem CID155974594
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name[2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOCC12CCCC1CN(c1ncnc(-c3ccccc3)c1F)C2
InChIInChI=1S/C18H20FN3O/c19-15-16(13-5-2-1-3-6-13)20-12-21-17(15)22-9-14-7-4-8-18(14,10-22)11-23/h1-3,5-6,12,14,23H,4,7-11H2
InChIKeyIZDCMBPFAIJMTL-UHFFFAOYSA-N
XLogP2.88
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The IUPAC name of [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (CID 155974594) is [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The canonical SMILES for [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is OCC12CCCC1CN(c1ncnc(-c3ccccc3)c1F)C2.
What is the InChIKey of [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The InChIKey is IZDCMBPFAIJMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-15-16(13-5-2-1-3-6-13)20-12-21-17(15)22-9-14-7-4-8-18(14,10-22)11-23/h1-3,5-6,12,14,23H,4,7-11H2.
What are the key properties of [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
[2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol has a molecular weight of 313.38 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-6-phenylpyrimidin-4-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 155974594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).