3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide

C29H29N5O2 — CID 45137792

About 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide

3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide (PubChem CID 45137792) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
• PubChem CID: 45137792
• Molecular Formula: C29H29N5O2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.23
• IUPAC Name: 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
• SMILES: Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3ccccc3C(=O)N(C)C)c2)nc1
• InChI: InChI=1S/C29H29N5O2/c1-18-10-11-27(32-15-18)22-12-21(25-8-6-7-9-26(25)29(36)34(4)5)13-23(14-22)28(35)33-19(2)24-16-30-20(3)31-17-24/h6-17,19H,1-5H3,(H,33,35)/t19-/m1/s1
• InChIKey: GQIPEBWKUGVWOK-LJQANCHMSA-N
• XLogP: 5.02
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

The IUPAC name of 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide (CID 45137792) is 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide.

What is the SMILES notation for 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

The canonical SMILES for 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnc(C)nc3)cc(-c3ccccc3C(=O)N(C)C)c2)nc1.

What is the InChIKey of 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

The InChIKey is GQIPEBWKUGVWOK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-18-10-11-27(32-15-18)22-12-21(25-8-6-7-9-26(25)29(36)34(4)5)13-23(14-22)28(35)33-19(2)24-16-30-20(3)31-17-24/h6-17,19H,1-5H3,(H,33,35)/t19-/m1/s1.

What are the key properties of 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide?

3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylcarbamoyl)phenyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide is sourced from PubChem (CID 45137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).