5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one

C16H16N4O2S — CID 141310639

IUPAC5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
SMILESO=C1NC(S)N(c2ccc(Oc3ncccn3)cc2)C12CCC2
InChIInChI=1S/C16H16N4O2S/c21-13-16(7-1-8-16)20(15(23)19-13)11-3-5-12(6-4-11)22-14-17-9-2-10-18-14/h2-6,9-10,15,23H,1,7-8H2,(H,19,21)
InChIKeyBTIDKOPURMOQFF-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.34
Rot. Bonds3

About 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one

5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 141310639) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
PubChem CID141310639
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
SMILESO=C1NC(S)N(c2ccc(Oc3ncccn3)cc2)C12CCC2
InChIInChI=1S/C16H16N4O2S/c21-13-16(7-1-8-16)20(15(23)19-13)11-3-5-12(6-4-11)22-14-17-9-2-10-18-14/h2-6,9-10,15,23H,1,7-8H2,(H,19,21)
InChIKeyBTIDKOPURMOQFF-UHFFFAOYSA-N
XLogP2.34
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 3221265
1-[4-(difluoromethoxy)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995668
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 117996022
1-(2-Pyrimidinyl)-3-{[4-(trifluoromethoxy)anilino]methylene}-2-pyrrolidinone
CID 6346341
8-[2-(4-Methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 166626305
1-(4-methoxyphenyl)-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 155511126
N-(2,2-difluoroethyl)-1-[4-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134797255
1-[4-(2-methoxyanilino)pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134795817
Cyclopentyl-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134799957
(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide
CID 172994591
1-(4-Ethoxyphenyl)-3-{[1-(pyrimidin-2-yl)piperidin-4-yl]amino}pyrrolidine-2,5-dione
CID 2997295
1-(4-Ethoxyphenyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}imidazolidin-2-one
CID 49710043

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one (CID 141310639) is 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one is O=C1NC(S)N(c2ccc(Oc3ncccn3)cc2)C12CCC2.
What is the InChIKey of 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is BTIDKOPURMOQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-13-16(7-1-8-16)20(15(23)19-13)11-3-5-12(6-4-11)22-14-17-9-2-10-18-14/h2-6,9-10,15,23H,1,7-8H2,(H,19,21).
What are the key properties of 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 328.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrimidin-2-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 141310639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).