3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide

C20H25N7O — CID 126449545

About 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide

3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide (PubChem CID 126449545) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide
• PubChem CID: 126449545
• Molecular Formula: C20H25N7O
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.21
• IUPAC Name: 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide
• SMILES: CCNc1ccnc(-c2cccc(C(=O)N[C@@H](CC)c3ncnn3CC)c2)n1
• InChI: InChI=1S/C20H25N7O/c1-4-16(19-23-13-24-27(19)6-3)25-20(28)15-9-7-8-14(12-15)18-22-11-10-17(26-18)21-5-2/h7-13,16H,4-6H2,1-3H3,(H,25,28)(H,21,22,26)/t16-/m0/s1
• InChIKey: NUJJRKZWYZOGQE-INIZCTEOSA-N
• XLogP: 3.07
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide?

The IUPAC name of 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide (CID 126449545) is 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide.

What is the SMILES notation for 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide?

The canonical SMILES for 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide is CCNc1ccnc(-c2cccc(C(=O)N[C@@H](CC)c3ncnn3CC)c2)n1.

What is the InChIKey of 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide?

The InChIKey is NUJJRKZWYZOGQE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-4-16(19-23-13-24-27(19)6-3)25-20(28)15-9-7-8-14(12-15)18-22-11-10-17(26-18)21-5-2/h7-13,16H,4-6H2,1-3H3,(H,25,28)(H,21,22,26)/t16-/m0/s1.

What are the key properties of 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide?

3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide has a molecular weight of 379.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide is sourced from PubChem (CID 126449545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).