8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

C21H28N4O2 — CID 46966019

IUPAC8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3Cc2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C21H28N4O2/c1-24(2)20-22-12-15(13-23-20)14-25-17-6-7-18(25)11-21(26,10-17)16-4-8-19(27-3)9-5-16/h4-5,8-9,12-13,17-18,26H,6-7,10-11,14H2,1-3H3
InChIKeyQVPNVDRHOWBIJG-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.57
Rot. Bonds5

About 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46966019) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46966019
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3Cc2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C21H28N4O2/c1-24(2)20-22-12-15(13-23-20)14-25-17-6-7-18(25)11-21(26,10-17)16-4-8-19(27-3)9-5-16/h4-5,8-9,12-13,17-18,26H,6-7,10-11,14H2,1-3H3
InChIKeyQVPNVDRHOWBIJG-UHFFFAOYSA-N
XLogP2.57
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 46966019) is 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is COc1ccc(C2(O)CC3CCC(C2)N3Cc2cnc(N(C)C)nc2)cc1.
What is the InChIKey of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is QVPNVDRHOWBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24(2)20-22-12-15(13-23-20)14-25-17-6-7-18(25)11-21(26,10-17)16-4-8-19(27-3)9-5-16/h4-5,8-9,12-13,17-18,26H,6-7,10-11,14H2,1-3H3.
What are the key properties of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 368.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46966019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).