4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C26H33N5O2 — CID 153391581

About 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 153391581) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
• PubChem CID: 153391581
• Molecular Formula: C26H33N5O2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.26
• IUPAC Name: 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
• SMILES: CC1CCN(C(=O)c2cccc(Nc3ccc(C(=O)NC4=NCCCN4)cc3C(C)C)c2)C1
• InChI: InChI=1S/C26H33N5O2/c1-17(2)22-15-19(24(32)30-26-27-11-5-12-28-26)8-9-23(22)29-21-7-4-6-20(14-21)25(33)31-13-10-18(3)16-31/h4,6-9,14-15,17-18,29H,5,10-13,16H2,1-3H3,(H2,27,28,30,32)
• InChIKey: LMBIHZQYJJCTIH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

The IUPAC name of 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 153391581) is 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

What is the SMILES notation for 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

The canonical SMILES for 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is CC1CCN(C(=O)c2cccc(Nc3ccc(C(=O)NC4=NCCCN4)cc3C(C)C)c2)C1.

What is the InChIKey of 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

The InChIKey is LMBIHZQYJJCTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-17(2)22-15-19(24(32)30-26-27-11-5-12-28-26)8-9-23(22)29-21-7-4-6-20(14-21)25(33)31-13-10-18(3)16-31/h4,6-9,14-15,17-18,29H,5,10-13,16H2,1-3H3,(H2,27,28,30,32).

What are the key properties of 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?

4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 447.58 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-methylpyrrolidine-1-carbonyl)anilino]-3-propan-2-yl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 153391581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).