5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine

C20H27N5O2 — CID 21147535

IUPAC5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(OC)cc(N2C3CCC2CC(Cc2cnc(N)nc2N)C3)c1
InChIInChI=1S/C20H27N5O2/c1-26-17-8-16(9-18(10-17)27-2)25-14-3-4-15(25)7-12(6-14)5-13-11-23-20(22)24-19(13)21/h8-12,14-15H,3-7H2,1-2H3,(H4,21,22,23,24)
InChIKeyDLLZOQCFBSGATM-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.65
Rot. Bonds5

About 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine

5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 21147535) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine
PubChem CID21147535
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine
SMILESCOc1cc(OC)cc(N2C3CCC2CC(Cc2cnc(N)nc2N)C3)c1
InChIInChI=1S/C20H27N5O2/c1-26-17-8-16(9-18(10-17)27-2)25-14-3-4-15(25)7-12(6-14)5-13-11-23-20(22)24-19(13)21/h8-12,14-15H,3-7H2,1-2H3,(H4,21,22,23,24)
InChIKeyDLLZOQCFBSGATM-UHFFFAOYSA-N
XLogP2.65
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine (CID 21147535) is 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine is COc1cc(OC)cc(N2C3CCC2CC(Cc2cnc(N)nc2N)C3)c1.
What is the InChIKey of 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is DLLZOQCFBSGATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-26-17-8-16(9-18(10-17)27-2)25-14-3-4-15(25)7-12(6-14)5-13-11-23-20(22)24-19(13)21/h8-12,14-15H,3-7H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine?
5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 369.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(3,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 21147535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).