butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H30N4O4 — CID 175834130

IUPACbutyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CCN(c3ncc(CC(=O)OCC)cn3)CC2)C1
InChIInChI=1S/C20H30N4O4/c1-3-5-10-28-19(26)24-14-20(15-24)6-8-23(9-7-20)18-21-12-16(13-22-18)11-17(25)27-4-2/h12-13H,3-11,14-15H2,1-2H3
InChIKeyCOIOMQTVDRVBTN-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.42
Rot. Bonds7

About butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 175834130) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Namebutyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID175834130
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Namebutyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(CCN(c3ncc(CC(=O)OCC)cn3)CC2)C1
InChIInChI=1S/C20H30N4O4/c1-3-5-10-28-19(26)24-14-20(15-24)6-8-23(9-7-20)18-21-12-16(13-22-18)11-17(25)27-4-2/h12-13H,3-11,14-15H2,1-2H3
InChIKeyCOIOMQTVDRVBTN-UHFFFAOYSA-N
XLogP2.42
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]acetate
CID 153305749
butyl 6-acetyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175978634
butyl aziridine-1-carboxylate
CID 12641
butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175879760
[8-(5-ethylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97449455
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
butyl 6-phenyl-2-azaspiro[3.4]octane-2-carboxylate
CID 175842476
ethyl 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
butyl 2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 72881410
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 6-(2-methylpyrimidin-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177160618
butyl 6-(2-aminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175818671

Frequently Asked Questions

What is the IUPAC name of butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 175834130) is butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCCCOC(=O)N1CC2(CCN(c3ncc(CC(=O)OCC)cn3)CC2)C1.
What is the InChIKey of butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is COIOMQTVDRVBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-3-5-10-28-19(26)24-14-20(15-24)6-8-23(9-7-20)18-21-12-16(13-22-18)11-17(25)27-4-2/h12-13H,3-11,14-15H2,1-2H3.
What are the key properties of butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[5-(2-ethoxy-2-oxoethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 175834130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).