3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione

C19H16F2N4O5 — CID 146289838

IUPAC3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1c1cc(Oc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C19H16F2N4O5/c20-19(21)29-12-5-4-11(8-13(12)30-19)28-15-9-14(22-10-23-15)25-16(26)18(24-17(25)27)6-2-1-3-7-18/h4-5,8-10H,1-3,6-7H2,(H,24,27)
InChIKeyFPAGPZRPRSARGT-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.35
Rot. Bonds3

About 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 146289838) has the molecular formula C19H16F2N4O5 and a molecular weight of 418.36 g/mol. Its IUPAC name is 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID146289838
Molecular FormulaC19H16F2N4O5
Molecular Weight418.36 g/mol
Exact Mass418.11
IUPAC Name3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCCCC2)C(=O)N1c1cc(Oc2ccc3c(c2)OC(F)(F)O3)ncn1
InChIInChI=1S/C19H16F2N4O5/c20-19(21)29-12-5-4-11(8-13(12)30-19)28-15-9-14(22-10-23-15)25-16(26)18(24-17(25)27)6-2-1-3-7-18/h4-5,8-10H,1-3,6-7H2,(H,24,27)
InChIKeyFPAGPZRPRSARGT-UHFFFAOYSA-N
XLogP3.35
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 146289838) is 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCCCC2)C(=O)N1c1cc(Oc2ccc3c(c2)OC(F)(F)O3)ncn1.
What is the InChIKey of 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is FPAGPZRPRSARGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O5/c20-19(21)29-12-5-4-11(8-13(12)30-19)28-15-9-14(22-10-23-15)25-16(26)18(24-17(25)27)6-2-1-3-7-18/h4-5,8-10H,1-3,6-7H2,(H,24,27).
What are the key properties of 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 418.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]pyrimidin-4-yl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146289838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).