1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C30H38N6O — CID 74734396

IUPAC1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)NCc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H38N6O/c1-3-22(4-2)27-17-28(35-29(34-27)23-10-13-31-14-11-23)26-20-36-15-12-24(26)16-25(36)19-33-30(37)32-18-21-8-6-5-7-9-21/h5-11,13-14,17,22,24-26H,3-4,12,15-16,18-20H2,1-2H3,(H2,32,33,37)
InChIKeyZREVZZQWWFOJJK-UHFFFAOYSA-N
MW498.68 g/mol
LogP5.12
Rot. Bonds9

About 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 74734396) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID74734396
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)NCc2ccccc2)nc(-c2ccncc2)n1
InChIInChI=1S/C30H38N6O/c1-3-22(4-2)27-17-28(35-29(34-27)23-10-13-31-14-11-23)26-20-36-15-12-24(26)16-25(36)19-33-30(37)32-18-21-8-6-5-7-9-21/h5-11,13-14,17,22,24-26H,3-4,12,15-16,18-20H2,1-2H3,(H2,32,33,37)
InChIKeyZREVZZQWWFOJJK-UHFFFAOYSA-N
XLogP5.12
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 40777008
N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734382
N-[[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclobutanecarboxamide
CID 162984090
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777330
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 40776993
4-methyl-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74734370
[(2R,4S,5S)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 162795871
4-(dimethylamino)-N-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74734364
N-[(4-methoxyphenyl)methyl]-1-[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75111257
1-benzyl-3-[[(2R,4S,5S)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162807534
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 40777298
1-benzyl-3-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162796104

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 74734396) is 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is CCC(CC)c1cc(C2CN3CCC2CC3CNC(=O)NCc2ccccc2)nc(-c2ccncc2)n1.
What is the InChIKey of 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is ZREVZZQWWFOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-3-22(4-2)27-17-28(35-29(34-27)23-10-13-31-14-11-23)26-20-36-15-12-24(26)16-25(36)19-33-30(37)32-18-21-8-6-5-7-9-21/h5-11,13-14,17,22,24-26H,3-4,12,15-16,18-20H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 498.68 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 74734396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).