ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

C21H29N5O2 — CID 133359447

About ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (PubChem CID 133359447) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• PubChem CID: 133359447
• Molecular Formula: C21H29N5O2
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.23
• IUPAC Name: ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(N2CCCN(c3cc(C)nc(C(C)C)n3)CC2)nc1
• InChI: InChI=1S/C21H29N5O2/c1-5-28-21(27)17-7-8-18(22-14-17)25-9-6-10-26(12-11-25)19-13-16(4)23-20(24-19)15(2)3/h7-8,13-15H,5-6,9-12H2,1-4H3
• InChIKey: IFJGJKXTVURFIF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate (CID 133359447) is ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCN(c3cc(C)nc(C(C)C)n3)CC2)nc1.

What is the InChIKey of ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?

The InChIKey is IFJGJKXTVURFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-28-21(27)17-7-8-18(22-14-17)25-9-6-10-26(12-11-25)19-13-16(4)23-20(24-19)15(2)3/h7-8,13-15H,5-6,9-12H2,1-4H3.

What are the key properties of ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate?

ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133359447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).