(1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

C25H28ClN5O3 — CID 58415102

About (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate

(1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 58415102) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 58415102
• Molecular Formula: C25H28ClN5O3
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.19
• IUPAC Name: (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(OCC3C4CCC3CN(C(=O)OC3(C)CC3)C4)c2C)c(Cl)c1
• InChI: InChI=1S/C25H28ClN5O3/c1-15-22(30-21-7-6-18(27-3)10-20(21)26)28-14-29-23(15)33-13-19-16-4-5-17(19)12-31(11-16)24(32)34-25(2)8-9-25/h6-7,10,14,16-17,19H,4-5,8-9,11-13H2,1-2H3,(H,28,29,30)
• InChIKey: JTNXHOMKWPCIBL-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 58415102) is (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OCC3C4CCC3CN(C(=O)OC3(C)CC3)C4)c2C)c(Cl)c1.

What is the InChIKey of (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is JTNXHOMKWPCIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-15-22(30-21-7-6-18(27-3)10-20(21)26)28-14-29-23(15)33-13-19-16-4-5-17(19)12-31(11-16)24(32)34-25(2)8-9-25/h6-7,10,14,16-17,19H,4-5,8-9,11-13H2,1-2H3,(H,28,29,30).

What are the key properties of (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?

(1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 8-[[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 58415102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).