About 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 141371783) has the molecular formula C30H33N7O3
and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide.
Molecular Properties
| Compound Name | 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide |
|---|
| PubChem CID | 141371783 |
|---|
| Molecular Formula | C30H33N7O3 |
|---|
| Molecular Weight | 539.64 g/mol |
|---|
| Exact Mass | 539.26 |
|---|
| IUPAC Name | 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide |
|---|
| SMILES | CCCCc1nc(C2CC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1 |
|---|
| InChI | InChI=1S/C30H33N7O3/c1-3-5-10-26-24(15-19-11-14-25(32-16-19)22-8-6-7-9-23(22)27(31)36-39)29(38)37(28(35-26)20-12-13-20)30-33-17-21(18-34-30)40-4-2/h6-9,11,14,16-18,20,39H,3-5,10,12-13,15H2,1-2H3,(H2,31,36) |
|---|
| InChIKey | HKKWTTFLQPGVRI-UHFFFAOYSA-N |
|---|
| XLogP | 4.39 |
|---|
| TPSA | 141.40 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 539.64 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide 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 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide (CID 141371783) is 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide is CCCCc1nc(C2CC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1.
What is the InChIKey of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HKKWTTFLQPGVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-3-5-10-26-24(15-19-11-14-25(32-16-19)22-8-6-7-9-23(22)27(31)36-39)29(38)37(28(35-26)20-12-13-20)30-33-17-21(18-34-30)40-4-2/h6-9,11,14,16-18,20,39H,3-5,10,12-13,15H2,1-2H3,(H2,31,36).
What are the key properties of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 539.64 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 141371783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).