3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one

C30H40ClN7O5 — CID 136632742

About 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632742) has the molecular formula C30H40ClN7O5 and a molecular weight of 614.15 g/mol. Its IUPAC name is 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136632742
• Molecular Formula: C30H40ClN7O5
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.28
• IUPAC Name: 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COCCOc1cc(Cl)cc(-c2nc(-c3noc(=O)[nH]3)nc(N)c2N(CC2CCC(C)CC2)N2CCOC3CCCC32)c1
• InChI: InChI=1S/C30H40ClN7O5/c1-18-6-8-19(9-7-18)17-38(37-10-11-42-24-5-3-4-23(24)37)26-25(20-14-21(31)16-22(15-20)41-13-12-40-2)33-28(34-27(26)32)29-35-30(39)43-36-29/h14-16,18-19,23-24H,3-13,17H2,1-2H3,(H2,32,33,34)(H,35,36,39)
• InChIKey: PYVFTBNKIFESPW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136632742) is 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one is COCCOc1cc(Cl)cc(-c2nc(-c3noc(=O)[nH]3)nc(N)c2N(CC2CCC(C)CC2)N2CCOC3CCCC32)c1.

What is the InChIKey of 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is PYVFTBNKIFESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O5/c1-18-6-8-19(9-7-18)17-38(37-10-11-42-24-5-3-4-23(24)37)26-25(20-14-21(31)16-22(15-20)41-13-12-40-2)33-28(34-27(26)32)29-35-30(39)43-36-29/h14-16,18-19,23-24H,3-13,17H2,1-2H3,(H2,32,33,34)(H,35,36,39).

What are the key properties of 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 614.15 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[(4-methylcyclohexyl)methyl]amino]-4-amino-6-[3-chloro-5-(2-methoxyethoxy)phenyl]pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).