3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C25H32N4O2 — CID 167645173

About 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 167645173) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
• PubChem CID: 167645173
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
• SMILES: Cc1cc(C(=O)NC2=NCCCN2)ccc1Nc1cccc(C(=O)CCCC(C)C)c1
• InChI: InChI=1S/C25H32N4O2/c1-17(2)7-4-10-23(30)19-8-5-9-21(16-19)28-22-12-11-20(15-18(22)3)24(31)29-25-26-13-6-14-27-25/h5,8-9,11-12,15-17,28H,4,6-7,10,13-14H2,1-3H3,(H2,26,27,29,31)
• InChIKey: PTLWBNIDICZVLA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 167645173) is 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

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

The canonical SMILES for 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is Cc1cc(C(=O)NC2=NCCCN2)ccc1Nc1cccc(C(=O)CCCC(C)C)c1.

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

The InChIKey is PTLWBNIDICZVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-17(2)7-4-10-23(30)19-8-5-9-21(16-19)28-22-12-11-20(15-18(22)3)24(31)29-25-26-13-6-14-27-25/h5,8-9,11-12,15-17,28H,4,6-7,10,13-14H2,1-3H3,(H2,26,27,29,31).

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

3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 420.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 167645173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).