2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H22N4O5 — CID 56909226

IUPAC2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(c3nc(C)cc(C(=O)O)n3)CC2)CC1C(=O)O
InChIInChI=1S/C17H22N4O5/c1-10-7-12(14(23)24)19-16(18-10)20-5-3-17(4-6-20)8-13(15(25)26)21(9-17)11(2)22/h7,13H,3-6,8-9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJBDCPISYFJWZRW-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.78
Rot. Bonds3

About 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 56909226) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID56909226
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(c3nc(C)cc(C(=O)O)n3)CC2)CC1C(=O)O
InChIInChI=1S/C17H22N4O5/c1-10-7-12(14(23)24)19-16(18-10)20-5-3-17(4-6-20)8-13(15(25)26)21(9-17)11(2)22/h7,13H,3-6,8-9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJBDCPISYFJWZRW-UHFFFAOYSA-N
XLogP0.78
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Cyclohexylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 60177850
(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713390
2-(4-(Pyrrolidin-1-yl)piperidin-1-yl)-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 58305503
2-[3-(3-Isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 134699636
2-[4-(3-Isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 134713027
6-Methyl-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
CID 24277248
Sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate
CID 58305433
6-Methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 58305434
6-Tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
CID 58305473
6-Tert-butyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid
CID 69473713
6-Tert-butyl-2-piperidin-1-ylpyrimidine-4-carboxylic acid
CID 69475400
2-(4-Aminopiperidin-1-yl)-6-tert-butylpyrimidine-4-carboxylic acid
CID 69475835

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 56909226) is 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(c3nc(C)cc(C(=O)O)n3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is JBDCPISYFJWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-10-7-12(14(23)24)19-16(18-10)20-5-3-17(4-6-20)8-13(15(25)26)21(9-17)11(2)22/h7,13H,3-6,8-9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-(4-carboxy-6-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 56909226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).