N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C20H27N5O2 — CID 129339986

About N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129339986) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
• PubChem CID: 129339986
• Molecular Formula: C20H27N5O2
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.22
• IUPAC Name: N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
• SMILES: CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2nc(C)ccc2O)CC1
• InChI: InChI=1S/C20H27N5O2/c1-15-5-6-20(27)19(23-15)13-24-8-3-4-18(7-9-24)25(16(2)26)12-17-10-21-14-22-11-17/h5-6,10-11,14,18,27H,3-4,7-9,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: PIQCFIKIYQIWJN-SFHVURJKSA-N
• XLogP: 2.29
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?

The IUPAC name of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129339986) is N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

What is the SMILES notation for N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?

The canonical SMILES for N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2nc(C)ccc2O)CC1.

What is the InChIKey of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?

The InChIKey is PIQCFIKIYQIWJN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-5-6-20(27)19(23-15)13-24-8-3-4-18(7-9-24)25(16(2)26)12-17-10-21-14-22-11-17/h5-6,10-11,14,18,27H,3-4,7-9,12-13H2,1-2H3/t18-/m0/s1.

What are the key properties of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?

N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129339986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).