(6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H23N5O3 — CID 95871019

About (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95871019) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 95871019
• Molecular Formula: C20H23N5O3
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.18
• IUPAC Name: (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1CC[C@@]2(CCCN(C(=O)c3cnc[nH]c3=O)C2)CN1Cc1ccccn1
• InChI: InChI=1S/C20H23N5O3/c26-17-5-7-20(13-25(17)11-15-4-1-2-8-22-15)6-3-9-24(12-20)19(28)16-10-21-14-23-18(16)27/h1-2,4,8,10,14H,3,5-7,9,11-13H2,(H,21,23,27)/t20-/m1/s1
• InChIKey: BUPHKBVEWULDIY-HXUWFJFHSA-N
• XLogP: 1.21
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 95871019) is (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CC[C@@]2(CCCN(C(=O)c3cnc[nH]c3=O)C2)CN1Cc1ccccn1.

What is the InChIKey of (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is BUPHKBVEWULDIY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-17-5-7-20(13-25(17)11-15-4-1-2-8-22-15)6-3-9-24(12-20)19(28)16-10-21-14-23-18(16)27/h1-2,4,8,10,14H,3,5-7,9,11-13H2,(H,21,23,27)/t20-/m1/s1.

What are the key properties of (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 381.44 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-(6-oxo-1H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95871019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).