(6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C22H29N5O — CID 95867499

About (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95867499) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 95867499
• Molecular Formula: C22H29N5O
• Molecular Weight: 379.51 g/mol
• Exact Mass: 379.24
• IUPAC Name: (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: CCc1cnc(C)nc1N1CCC[C@]2(CCC(=O)N(Cc3ccncc3)C2)C1
• InChI: InChI=1S/C22H29N5O/c1-3-19-13-24-17(2)25-21(19)26-12-4-8-22(15-26)9-5-20(28)27(16-22)14-18-6-10-23-11-7-18/h6-7,10-11,13H,3-5,8-9,12,14-16H2,1-2H3/t22-/m0/s1
• InChIKey: NBRMSUJACGZZLS-QFIPXVFZSA-N
• XLogP: 3.15
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 95867499) is (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is CCc1cnc(C)nc1N1CCC[C@]2(CCC(=O)N(Cc3ccncc3)C2)C1.

What is the InChIKey of (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is NBRMSUJACGZZLS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N5O/c1-3-19-13-24-17(2)25-21(19)26-12-4-8-22(15-26)9-5-20(28)27(16-22)14-18-6-10-23-11-7-18/h6-7,10-11,13H,3-5,8-9,12,14-16H2,1-2H3/t22-/m0/s1.

What are the key properties of (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 379.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95867499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).