3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C29H28N6O3 — CID 143677192

About 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 143677192) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 143677192
• Molecular Formula: C29H28N6O3
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1nc(NC)n(Cc2ccccn2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
• InChI: InChI=1S/C29H28N6O3/c1-3-8-25-24(27(36)35(28(30-2)32-25)18-21-9-6-7-16-31-21)17-19-12-14-20(15-13-19)22-10-4-5-11-23(22)26-33-29(37)38-34-26/h4-7,9-16H,3,8,17-18H2,1-2H3,(H,30,32)(H,33,34,37)
• InChIKey: MAEONJRIPBJFAH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 143677192) is 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc(NC)n(Cc2ccccn2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.

What is the InChIKey of 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is MAEONJRIPBJFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-3-8-25-24(27(36)35(28(30-2)32-25)18-21-9-6-7-16-31-21)17-19-12-14-20(15-13-19)22-10-4-5-11-23(22)26-33-29(37)38-34-26/h4-7,9-16H,3,8,17-18H2,1-2H3,(H,30,32)(H,33,34,37).

What are the key properties of 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 508.58 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[2-(methylamino)-6-oxo-4-propyl-1-(pyridin-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143677192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).