N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

C23H31N5O — CID 163180110

IUPACN-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@H]2c1cc(-c2ccc(N(C)C)cc2)nc(C)n1
InChIInChI=1S/C23H31N5O/c1-15-25-22(17-5-7-19(8-6-17)27(3)4)12-23(26-15)21-14-28-10-9-18(21)11-20(28)13-24-16(2)29/h5-8,12,18,20-21H,9-11,13-14H2,1-4H3,(H,24,29)/t18-,20+,21+/m0/s1
InChIKeyYTXZWHMDGDGJQL-CEWLAPEOSA-N
MW393.54 g/mol
LogP2.83
Rot. Bonds5

About N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide

N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (PubChem CID 163180110) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
PubChem CID163180110
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@H]2c1cc(-c2ccc(N(C)C)cc2)nc(C)n1
InChIInChI=1S/C23H31N5O/c1-15-25-22(17-5-7-19(8-6-17)27(3)4)12-23(26-15)21-14-28-10-9-18(21)11-20(28)13-24-16(2)29/h5-8,12,18,20-21H,9-11,13-14H2,1-4H3,(H,24,29)/t18-,20+,21+/m0/s1
InChIKeyYTXZWHMDGDGJQL-CEWLAPEOSA-N
XLogP2.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74505675
2-[2-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 74734458
N-[[5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 74505655
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163143365
N-[4-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776839
[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 26742356
N-[[(2R,4S,5S)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162808666
2-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
CID 26742370
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382
1-[4-[[5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]piperidin-1-yl]ethanone
CID 75111289
4-[[(2R,4S,5R)-5-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-4-oxobutanoic acid
CID 40777143

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide (CID 163180110) is N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is CC(=O)NC[C@H]1C[C@@H]2CCN1C[C@H]2c1cc(-c2ccc(N(C)C)cc2)nc(C)n1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
The InChIKey is YTXZWHMDGDGJQL-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H31N5O/c1-15-25-22(17-5-7-19(8-6-17)27(3)4)12-23(26-15)21-14-28-10-9-18(21)11-20(28)13-24-16(2)29/h5-8,12,18,20-21H,9-11,13-14H2,1-4H3,(H,24,29)/t18-,20+,21+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide?
N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide has a molecular weight of 393.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide is sourced from PubChem (CID 163180110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).