(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C26H30ClN5O4 — CID 58414983

About (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 58414983) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 58414983
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(OC3C4CN(C(=O)OC5(C)CC5)CC3C(C)OC4C)c2C)c(Cl)c1
• InChI: InChI=1S/C26H30ClN5O4/c1-14-23(31-21-7-6-17(28-5)10-20(21)27)29-13-30-24(14)35-22-18-11-32(25(33)36-26(4)8-9-26)12-19(22)16(3)34-15(18)2/h6-7,10,13,15-16,18-19,22H,8-9,11-12H2,1-4H3,(H,29,30,31)
• InChIKey: ULUPBCSWYDDGIH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 58414983) is (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OC3C4CN(C(=O)OC5(C)CC5)CC3C(C)OC4C)c2C)c(Cl)c1.

What is the InChIKey of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is ULUPBCSWYDDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-14-23(31-21-7-6-17(28-5)10-20(21)27)29-13-30-24(14)35-22-18-11-32(25(33)36-26(4)8-9-26)12-19(22)16(3)34-15(18)2/h6-7,10,13,15-16,18-19,22H,8-9,11-12H2,1-4H3,(H,29,30,31).

What are the key properties of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 512.01 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 58414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).