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

C24H33N5O3 — CID 25389555

IUPAC1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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(-c2ccc(OC)c(OC)c2)nc(C)n1
InChIInChI=1S/C24H33N5O3/c1-5-25-24(30)26-13-18-10-16-8-9-29(18)14-19(16)21-12-20(27-15(2)28-21)17-6-7-22(31-3)23(11-17)32-4/h6-7,11-12,16,18-19H,5,8-10,13-14H2,1-4H3,(H2,25,26,30)/t16-,18+,19-/m0/s1
InChIKeyWIUDGQSQVYSWLQ-UHOSZYNNSA-N
MW439.56 g/mol
LogP2.97
Rot. Bonds7

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

1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea (PubChem CID 25389555) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea
PubChem CID25389555
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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(-c2ccc(OC)c(OC)c2)nc(C)n1
InChIInChI=1S/C24H33N5O3/c1-5-25-24(30)26-13-18-10-16-8-9-29(18)14-19(16)21-12-20(27-15(2)28-21)17-6-7-22(31-3)23(11-17)32-4/h6-7,11-12,16,18-19H,5,8-10,13-14H2,1-4H3,(H2,25,26,30)/t16-,18+,19-/m0/s1
InChIKeyWIUDGQSQVYSWLQ-UHOSZYNNSA-N
XLogP2.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea (CID 25389555) is 1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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(-c2ccc(OC)c(OC)c2)nc(C)n1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
The InChIKey is WIUDGQSQVYSWLQ-UHOSZYNNSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-25-24(30)26-13-18-10-16-8-9-29(18)14-19(16)21-12-20(27-15(2)28-21)17-6-7-22(31-3)23(11-17)32-4/h6-7,11-12,16,18-19H,5,8-10,13-14H2,1-4H3,(H2,25,26,30)/t16-,18+,19-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea?
1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea has a molecular weight of 439.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-ethylurea is sourced from PubChem (CID 25389555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).