(2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

C21H28N4O4 — CID 93052452

About (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide

(2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (PubChem CID 93052452) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
• PubChem CID: 93052452
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
• SMILES: CC[C@@H](C(=O)NCCc1ccc(OC)cc1OC)N1C(=O)CCn2nc(C)cc21
• InChI: InChI=1S/C21H28N4O4/c1-5-17(25-19-12-14(2)23-24(19)11-9-20(25)26)21(27)22-10-8-15-6-7-16(28-3)13-18(15)29-4/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,22,27)/t17-/m0/s1
• InChIKey: FTHBELAHHILOOG-KRWDZBQOSA-N
• XLogP: 2.08
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

The IUPAC name of (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide (CID 93052452) is (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide.

What is the SMILES notation for (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

The canonical SMILES for (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is CC[C@@H](C(=O)NCCc1ccc(OC)cc1OC)N1C(=O)CCn2nc(C)cc21.

What is the InChIKey of (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

The InChIKey is FTHBELAHHILOOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-17(25-19-12-14(2)23-24(19)11-9-20(25)26)21(27)22-10-8-15-6-7-16(28-3)13-18(15)29-4/h6-7,12-13,17H,5,8-11H2,1-4H3,(H,22,27)/t17-/m0/s1.

What are the key properties of (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide?

(2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide has a molecular weight of 400.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide is sourced from PubChem (CID 93052452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).