[2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C25H23FN4O5 — CID 46111377

IUPAC[2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1cccc(F)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H23FN4O5/c26-17-2-1-3-18(13-17)28-23-19(24(31)30-8-6-25(7-9-30)34-10-11-35-25)14-27-22(29-23)16-4-5-20-21(12-16)33-15-32-20/h1-5,12-14H,6-11,15H2,(H,27,28,29)
InChIKeyZXOPPGVCCBVMLW-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.73
Rot. Bonds4

About [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 46111377) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID46111377
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name[2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1cccc(F)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H23FN4O5/c26-17-2-1-3-18(13-17)28-23-19(24(31)30-8-6-25(7-9-30)34-10-11-35-25)14-27-22(29-23)16-4-5-20-21(12-16)33-15-32-20/h1-5,12-14H,6-11,15H2,(H,27,28,29)
InChIKeyZXOPPGVCCBVMLW-UHFFFAOYSA-N
XLogP3.73
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 46111377) is [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1cccc(F)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is ZXOPPGVCCBVMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c26-17-2-1-3-18(13-17)28-23-19(24(31)30-8-6-25(7-9-30)34-10-11-35-25)14-27-22(29-23)16-4-5-20-21(12-16)33-15-32-20/h1-5,12-14H,6-11,15H2,(H,27,28,29).
What are the key properties of [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 478.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-4-(3-fluoroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 46111377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).