5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one

C21H22N6O2 — CID 118394978

IUPAC5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one
SMILESCc1ccnc(Nc2cccc(-c3cnc(N4CCNC(=O)C45CCC5)o3)c2)n1
InChIInChI=1S/C21H22N6O2/c1-14-6-9-23-19(25-14)26-16-5-2-4-15(12-16)17-13-24-20(29-17)27-11-10-22-18(28)21(27)7-3-8-21/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3,(H,22,28)(H,23,25,26)
InChIKeyLISRCVZOHMVIHB-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.04
Rot. Bonds4

About 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one

5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one (PubChem CID 118394978) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one.

Molecular Properties

Compound Name5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one
PubChem CID118394978
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one
SMILESCc1ccnc(Nc2cccc(-c3cnc(N4CCNC(=O)C45CCC5)o3)c2)n1
InChIInChI=1S/C21H22N6O2/c1-14-6-9-23-19(25-14)26-16-5-2-4-15(12-16)17-13-24-20(29-17)27-11-10-22-18(28)21(27)7-3-8-21/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3,(H,22,28)(H,23,25,26)
InChIKeyLISRCVZOHMVIHB-UHFFFAOYSA-N
XLogP3.04
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?
The IUPAC name of 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one (CID 118394978) is 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one.
What is the SMILES notation for 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?
The canonical SMILES for 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one is Cc1ccnc(Nc2cccc(-c3cnc(N4CCNC(=O)C45CCC5)o3)c2)n1.
What is the InChIKey of 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?
The InChIKey is LISRCVZOHMVIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14-6-9-23-19(25-14)26-16-5-2-4-15(12-16)17-13-24-20(29-17)27-11-10-22-18(28)21(27)7-3-8-21/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3,(H,22,28)(H,23,25,26).
What are the key properties of 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one?
5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one has a molecular weight of 390.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-5,8-diazaspiro[3.5]nonan-9-one is sourced from PubChem (CID 118394978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).