1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

C22H21F2N5O2 — CID 162778521

IUPAC1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(-c4ncco4)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N5O2/c23-16-4-3-15(12-17(16)24)29-20(30)2-1-5-22(29)6-9-28(10-7-22)19-13-18(26-14-27-19)21-25-8-11-31-21/h3-4,8,11-14H,1-2,5-7,9-10H2
InChIKeyUKPUDFQTTMIFMM-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.97
Rot. Bonds3

About 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 162778521) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID162778521
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
SMILESO=C1CCCC2(CCN(c3cc(-c4ncco4)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIInChI=1S/C22H21F2N5O2/c23-16-4-3-15(12-17(16)24)29-20(30)2-1-5-22(29)6-9-28(10-7-22)19-13-18(26-14-27-19)21-25-8-11-31-21/h3-4,8,11-14H,1-2,5-7,9-10H2
InChIKeyUKPUDFQTTMIFMM-UHFFFAOYSA-N
XLogP3.97
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one (CID 162778521) is 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is O=C1CCCC2(CCN(c3cc(-c4ncco4)ncn3)CC2)N1c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is UKPUDFQTTMIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-16-4-3-15(12-17(16)24)29-20(30)2-1-5-22(29)6-9-28(10-7-22)19-13-18(26-14-27-19)21-25-8-11-31-21/h3-4,8,11-14H,1-2,5-7,9-10H2.
What are the key properties of 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one?
1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 425.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-[6-(1,3-oxazol-2-yl)pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162778521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).