2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H23N5O3 — CID 72898465

IUPAC2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3cnc(N)nc3)CC2)CC1C(=O)O
InChIInChI=1S/C16H23N5O3/c1-11(22)21-10-16(6-13(21)14(23)24)2-4-20(5-3-16)9-12-7-18-15(17)19-8-12/h7-8,13H,2-6,9-10H2,1H3,(H,23,24)(H2,17,18,19)
InChIKeySOHVXLFTYAHQMQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.35
Rot. Bonds3

About 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72898465) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72898465
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3cnc(N)nc3)CC2)CC1C(=O)O
InChIInChI=1S/C16H23N5O3/c1-11(22)21-10-16(6-13(21)14(23)24)2-4-20(5-3-16)9-12-7-18-15(17)19-8-12/h7-8,13H,2-6,9-10H2,1H3,(H,23,24)(H2,17,18,19)
InChIKeySOHVXLFTYAHQMQ-UHFFFAOYSA-N
XLogP0.35
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72898465) is 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3cnc(N)nc3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SOHVXLFTYAHQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11(22)21-10-16(6-13(21)14(23)24)2-4-20(5-3-16)9-12-7-18-15(17)19-8-12/h7-8,13H,2-6,9-10H2,1H3,(H,23,24)(H2,17,18,19).
What are the key properties of 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-[(2-aminopyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72898465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).