1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one

C23H28N6O3 — CID 127248735

About 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 127248735) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
• PubChem CID: 127248735
• Molecular Formula: C23H28N6O3
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.22
• IUPAC Name: 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
• SMILES: COc1cccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)CCc3nc(C)no3)C2)c1
• InChI: InChI=1S/C23H28N6O3/c1-15-25-20(32-27-15)8-9-21(30)29-11-10-17(14-29)22-19(13-24-23(26-22)28(2)3)16-6-5-7-18(12-16)31-4/h5-7,12-13,17H,8-11,14H2,1-4H3
• InChIKey: MMBJRDFJTMOFQI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 97.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?

The IUPAC name of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 127248735) is 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one.

What is the SMILES notation for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?

The canonical SMILES for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one is COc1cccc(-c2cnc(N(C)C)nc2C2CCN(C(=O)CCc3nc(C)no3)C2)c1.

What is the InChIKey of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?

The InChIKey is MMBJRDFJTMOFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-25-20(32-27-15)8-9-21(30)29-11-10-17(14-29)22-19(13-24-23(26-22)28(2)3)16-6-5-7-18(12-16)31-4/h5-7,12-13,17H,8-11,14H2,1-4H3.

What are the key properties of 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one?

1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 436.52 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 127248735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).