3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one

C27H40N8O3 — CID 137283691

About 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283691) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137283691
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=Nc1nc(-c2noc(=O)[nH]2)nc(N2CCCC2C2CCC2)c1N(CC1CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C27H40N8O3/c1-28-23-22(34(17-19-7-3-2-4-8-19)18-33-13-15-37-16-14-33)26(30-24(29-23)25-31-27(36)38-32-25)35-12-6-11-21(35)20-9-5-10-20/h19-21H,1-18H2,(H,31,32,36)
• InChIKey: ARNHGTKAIYTZNX-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 115.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283691) is 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=Nc1nc(-c2noc(=O)[nH]2)nc(N2CCCC2C2CCC2)c1N(CC1CCCCC1)CN1CCOCC1.

What is the InChIKey of 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is ARNHGTKAIYTZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-28-23-22(34(17-19-7-3-2-4-8-19)18-33-13-15-37-16-14-33)26(30-24(29-23)25-31-27(36)38-32-25)35-12-6-11-21(35)20-9-5-10-20/h19-21H,1-18H2,(H,31,32,36).

What are the key properties of 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one?

3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 524.67 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-cyclobutylpyrrolidin-1-yl)-5-[cyclohexylmethyl(morpholin-4-ylmethyl)amino]-6-(methylideneamino)pyrimidin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).