N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide

C25H30N6O2 — CID 92637119

About N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide

N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide (PubChem CID 92637119) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 92637119
• Molecular Formula: C25H30N6O2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.24
• IUPAC Name: N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
• SMILES: Cc1nc([C@@H]2CCCN2C(=O)Cn2ccnc2C(C)C)ncc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H30N6O2/c1-17(2)24-26-11-13-30(24)16-22(32)31-12-7-10-21(31)23-27-15-20(18(3)29-23)25(33)28-14-19-8-5-4-6-9-19/h4-6,8-9,11,13,15,17,21H,7,10,12,14,16H2,1-3H3,(H,28,33)/t21-/m0/s1
• InChIKey: LEMUUXGCVKJZME-NRFANRHFSA-N
• XLogP: 3.40
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide (CID 92637119) is N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide is Cc1nc([C@@H]2CCCN2C(=O)Cn2ccnc2C(C)C)ncc1C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide?

The InChIKey is LEMUUXGCVKJZME-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)24-26-11-13-30(24)16-22(32)31-12-7-10-21(31)23-27-15-20(18(3)29-23)25(33)28-14-19-8-5-4-6-9-19/h4-6,8-9,11,13,15,17,21H,7,10,12,14,16H2,1-3H3,(H,28,33)/t21-/m0/s1.

What are the key properties of N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide?

N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 92637119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).