2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine

C₂₀H₂₅N₇O₂ — CID 123707719

About 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine

2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine (PubChem CID 123707719) has the molecular formula C₂₀H₂₅N₇O₂ and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine
• PubChem CID: 123707719
• Molecular Formula: C₂₀H₂₅N₇O₂
• Molecular Weight: 395.47 g/mol
• Exact Mass: 395.21
• IUPAC Name: 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine
• SMILES: [H]/N=C(/C1=CC(OC(C)C)=CCC1N)c1cc(N2CC(c3nc(C)no3)C2)ncn1
• InChI: InChI=1S/C20H25N7O2/c1-11(2)28-14-4-5-16(21)15(6-14)19(22)17-7-18(24-10-23-17)27-8-13(9-27)20-25-12(3)26-29-20/h4,6-7,10-11,13,16,22H,5,8-9,21H2,1-3H3/b22-19-
• InChIKey: BLZRRSLNPHDQLB-QOCHGBHMSA-N
• XLogP: 2.11
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?

The IUPAC name of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine (CID 123707719) is 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine.

What is the SMILES notation for 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?

The canonical SMILES for 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine is [H]/N=C(/C1=CC(OC(C)C)=CCC1N)c1cc(N2CC(c3nc(C)no3)C2)ncn1.

What is the InChIKey of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?

The InChIKey is BLZRRSLNPHDQLB-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-11(2)28-14-4-5-16(21)15(6-14)19(22)17-7-18(24-10-23-17)27-8-13(9-27)20-25-12(3)26-29-20/h4,6-7,10-11,13,16,22H,5,8-9,21H2,1-3H3/b22-19-.

What are the key properties of 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine?

2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine has a molecular weight of 395.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]pyrimidine-4-carboximidoyl]-4-propan-2-yloxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 123707719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123707719 — identifiers, structure, computed properties (public domain)

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