1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea

C21H33N5O — CID 40777025

IUPAC1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(C)n1
InChIInChI=1S/C21H33N5O/c1-3-22-21(27)23-12-17-10-16-8-9-26(17)13-18(16)20-11-19(24-14(2)25-20)15-6-4-5-7-15/h11,15-18H,3-10,12-13H2,1-2H3,(H2,22,23,27)/t16-,17+,18-/m0/s1
InChIKeyOFTCJEJGSHFERK-KSZLIROESA-N
MW371.53 g/mol
LogP2.94
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea

1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea (PubChem CID 40777025) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
PubChem CID40777025
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(C)n1
InChIInChI=1S/C21H33N5O/c1-3-22-21(27)23-12-17-10-16-8-9-26(17)13-18(16)20-11-19(24-14(2)25-20)15-6-4-5-7-15/h11,15-18H,3-10,12-13H2,1-2H3,(H2,22,23,27)/t16-,17+,18-/m0/s1
InChIKeyOFTCJEJGSHFERK-KSZLIROESA-N
XLogP2.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea with MolForge

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Related Compounds

5-[[5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 74734400
N-[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 163070168
1-[[5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
CID 74450933
[5-[[[(2R,4S,5S)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]furan-2-yl]methanol
CID 163169666
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
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 163142726
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-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326
1-[[(2R,4S,5R)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389088
1-[[(2S,4R,5R)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 162955755
1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea
CID 74734569
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea (CID 40777025) is 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea is CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(C)n1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The InChIKey is OFTCJEJGSHFERK-KSZLIROESA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-22-21(27)23-12-17-10-16-8-9-26(17)13-18(16)20-11-19(24-14(2)25-20)15-6-4-5-7-15/h11,15-18H,3-10,12-13H2,1-2H3,(H2,22,23,27)/t16-,17+,18-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea has a molecular weight of 371.53 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-(6-cyclopentyl-2-methylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea is sourced from PubChem (CID 40777025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).