tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C22H28N4O3 — CID 167214011

IUPACtert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncncc1Oc1ccccc1)C2
InChIInChI=1S/C22H28N4O3/c1-21(2,3)29-20(27)25-11-9-22(10-12-25)14-26(15-22)19-18(13-23-16-24-19)28-17-7-5-4-6-8-17/h4-8,13,16H,9-12,14-15H2,1-3H3
InChIKeyOCMBCZNOVIISFO-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 167214011) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID167214011
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncncc1Oc1ccccc1)C2
InChIInChI=1S/C22H28N4O3/c1-21(2,3)29-20(27)25-11-9-22(10-12-25)14-26(15-22)19-18(13-23-16-24-19)28-17-7-5-4-6-8-17/h4-8,13,16H,9-12,14-15H2,1-3H3
InChIKeyOCMBCZNOVIISFO-UHFFFAOYSA-N
XLogP4.11
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166131259
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 158751580
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 168924966
tert-butyl (1S,3S,4R)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-5-methylidene-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 174193092
CID 89265211
CID 89265211
tert-butyl 2-(1-phenylpyrazol-4-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146166426
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl (1S,3R,4R,6S)-6-(cyclopropylmethyl)-3-[2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 175735948
tert-butyl 2-benzyl-2,8-diazaspiro[3.6]decane-8-carboxylate
CID 139877676
tert-butyl 2-(6-cyano-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155770085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 167214011) is tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ncncc1Oc1ccccc1)C2.
What is the InChIKey of tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is OCMBCZNOVIISFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21(2,3)29-20(27)25-11-9-22(10-12-25)14-26(15-22)19-18(13-23-16-24-19)28-17-7-5-4-6-8-17/h4-8,13,16H,9-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-phenoxypyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167214011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).