[(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

C25H35N5O2 — CID 26742356

IUPAC[(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
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n1
InChIInChI=1S/C25H35N5O2/c1-16(2)26-25(31)32-15-21-12-19-10-11-30(21)14-22(19)24-13-23(27-17(3)28-24)18-6-8-20(9-7-18)29(4)5/h6-9,13,16,19,21-22H,10-12,14-15H2,1-5H3,(H,26,31)/t19-,21+,22-/m0/s1
InChIKeyZPPCWDMMWXJJMJ-NNWRFLSQSA-N
MW437.59 g/mol
LogP3.83
Rot. Bonds6

About [(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

[(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 (PubChem CID 26742356) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID26742356
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name[(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
SMILESCc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n1
InChIInChI=1S/C25H35N5O2/c1-16(2)26-25(31)32-15-21-12-19-10-11-30(21)14-22(19)24-13-23(27-17(3)28-24)18-6-8-20(9-7-18)29(4)5/h6-9,13,16,19,21-22H,10-12,14-15H2,1-5H3,(H,26,31)/t19-,21+,22-/m0/s1
InChIKeyZPPCWDMMWXJJMJ-NNWRFLSQSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC(C)C)n1.
What is the InChIKey of [(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?
The InChIKey is ZPPCWDMMWXJJMJ-NNWRFLSQSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-16(2)26-25(31)32-15-21-12-19-10-11-30(21)14-22(19)24-13-23(27-17(3)28-24)18-6-8-20(9-7-18)29(4)5/h6-9,13,16,19,21-22H,10-12,14-15H2,1-5H3,(H,26,31)/t19-,21+,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 437.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 26742356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).