2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H25N5O3 — CID 70762306

IUPAC2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCNc1ccnc(N2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)n1
InChIInChI=1S/C17H25N5O3/c1-3-18-14-4-7-19-16(20-14)21-8-5-17(6-9-21)10-13(15(24)25)22(11-17)12(2)23/h4,7,13H,3,5-6,8-11H2,1-2H3,(H,24,25)(H,18,19,20)
InChIKeyXEZFOHPVTREWHR-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.20
Rot. Bonds4

About 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70762306) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID70762306
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCNc1ccnc(N2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)n1
InChIInChI=1S/C17H25N5O3/c1-3-18-14-4-7-19-16(20-14)21-8-5-17(6-9-21)10-13(15(24)25)22(11-17)12(2)23/h4,7,13H,3,5-6,8-11H2,1-2H3,(H,24,25)(H,18,19,20)
InChIKeyXEZFOHPVTREWHR-UHFFFAOYSA-N
XLogP1.20
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetyl-8-(4,6-dimethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70730826
(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95873938
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
2-acetyl-8-(3-pyridin-2-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72909955
(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577306
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
(3S)-2-acetyl-8-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95717867
(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127872
(3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97153585
2-[4-[4-(ethylamino)pyrimidin-2-yl]piperazin-1-yl]cyclohexan-1-ol
CID 163351031
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
N-ethyl-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-amine
CID 154575618

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70762306) is 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCNc1ccnc(N2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)n1.
What is the InChIKey of 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XEZFOHPVTREWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-3-18-14-4-7-19-16(20-14)21-8-5-17(6-9-21)10-13(15(24)25)22(11-17)12(2)23/h4,7,13H,3,5-6,8-11H2,1-2H3,(H,24,25)(H,18,19,20).
What are the key properties of 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-[4-(ethylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70762306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).