N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide

C24H31N5O2 — CID 26742378

IUPACN-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1
InChIInChI=1S/C24H31N5O2/c1-17-26-22(18-5-3-2-4-6-18)14-23(27-17)21-16-29-8-7-19(21)13-20(29)15-25-24(30)28-9-11-31-12-10-28/h2-6,14,19-21H,7-13,15-16H2,1H3,(H,25,30)/t19-,20+,21-/m0/s1
InChIKeyPKZFIWUOWOLCGC-HBMCJLEFSA-N
MW421.55 g/mol
LogP2.67
Rot. Bonds4

About N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide

N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide (PubChem CID 26742378) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
PubChem CID26742378
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1
InChIInChI=1S/C24H31N5O2/c1-17-26-22(18-5-3-2-4-6-18)14-23(27-17)21-16-29-8-7-19(21)13-20(29)15-25-24(30)28-9-11-31-12-10-28/h2-6,14,19-21H,7-13,15-16H2,1H3,(H,25,30)/t19-,20+,21-/m0/s1
InChIKeyPKZFIWUOWOLCGC-HBMCJLEFSA-N
XLogP2.67
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide (CID 26742378) is N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide is Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)N2CCOCC2)n1.
What is the InChIKey of N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
The InChIKey is PKZFIWUOWOLCGC-HBMCJLEFSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17-26-22(18-5-3-2-4-6-18)14-23(27-17)21-16-29-8-7-19(21)13-20(29)15-25-24(30)28-9-11-31-12-10-28/h2-6,14,19-21H,7-13,15-16H2,1H3,(H,25,30)/t19-,20+,21-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide?
N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 26742378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).