3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide

C20H24N6O2S — CID 67052060

About 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide

3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide (PubChem CID 67052060) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide
• PubChem CID: 67052060
• Molecular Formula: C20H24N6O2S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.17
• IUPAC Name: 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide
• SMILES: Cc1ccc(-c2nc(NC(=O)CCN3CCCNCC3)cc(-c3nccs3)n2)o1
• InChI: InChI=1S/C20H24N6O2S/c1-14-3-4-16(28-14)19-23-15(20-22-8-12-29-20)13-17(25-19)24-18(27)5-10-26-9-2-6-21-7-11-26/h3-4,8,12-13,21H,2,5-7,9-11H2,1H3,(H,23,24,25,27)
• InChIKey: FENUGYQOSGUEJV-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?

The IUPAC name of 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide (CID 67052060) is 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide.

What is the SMILES notation for 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?

The canonical SMILES for 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide is Cc1ccc(-c2nc(NC(=O)CCN3CCCNCC3)cc(-c3nccs3)n2)o1.

What is the InChIKey of 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?

The InChIKey is FENUGYQOSGUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-14-3-4-16(28-14)19-23-15(20-22-8-12-29-20)13-17(25-19)24-18(27)5-10-26-9-2-6-21-7-11-26/h3-4,8,12-13,21H,2,5-7,9-11H2,1H3,(H,23,24,25,27).

What are the key properties of 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?

3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide has a molecular weight of 412.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,4-diazepan-1-yl)-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide is sourced from PubChem (CID 67052060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).