(3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H29N5O3 — CID 95717867

About (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95717867) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 95717867
• Molecular Formula: C19H29N5O3
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.23
• IUPAC Name: (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC(=O)N1CC2(CCN(c3nc(N(C)C)nc(C)c3C)CC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-12-13(2)20-18(22(4)5)21-16(12)23-8-6-19(7-9-23)10-15(17(26)27)24(11-19)14(3)25/h15H,6-11H2,1-5H3,(H,26,27)/t15-/m0/s1
• InChIKey: DBVVECZSEIEXBW-HNNXBMFYSA-N
• XLogP: 1.45
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95717867) is (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(c3nc(N(C)C)nc(C)c3C)CC2)C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is DBVVECZSEIEXBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-12-13(2)20-18(22(4)5)21-16(12)23-8-6-19(7-9-23)10-15(17(26)27)24(11-19)14(3)25/h15H,6-11H2,1-5H3,(H,26,27)/t15-/m0/s1.

What are the key properties of (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

(3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95717867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).