8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C20H25FN4O — CID 16673407

IUPAC8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN(C)c1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cn1
InChIInChI=1S/C20H25FN4O/c1-24(2)19-22-11-14(12-23-19)13-25-15-7-8-16(25)10-20(26,9-15)17-5-3-4-6-18(17)21/h3-6,11-12,15-16,26H,7-10,13H2,1-2H3
InChIKeyMPWHAYOOINKSCN-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.70
Rot. Bonds4

About 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 16673407) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID16673407
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCN(C)c1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cn1
InChIInChI=1S/C20H25FN4O/c1-24(2)19-22-11-14(12-23-19)13-25-15-7-8-16(25)10-20(26,9-15)17-5-3-4-6-18(17)21/h3-6,11-12,15-16,26H,7-10,13H2,1-2H3
InChIKeyMPWHAYOOINKSCN-UHFFFAOYSA-N
XLogP2.70
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 16673407) is 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CN(C)c1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cn1.
What is the InChIKey of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MPWHAYOOINKSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-24(2)19-22-11-14(12-23-19)13-25-15-7-8-16(25)10-20(26,9-15)17-5-3-4-6-18(17)21/h3-6,11-12,15-16,26H,7-10,13H2,1-2H3.
What are the key properties of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 356.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 16673407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).