8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C20H24FN5O2 — CID 162351836

IUPAC8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1F
InChIInChI=1S/C20H24FN5O2/c1-13-12-23-19(24-14-3-4-16(28-2)15(21)11-14)25-17(13)26-9-6-20(7-10-26)5-8-22-18(20)27/h3-4,11-12H,5-10H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyAWDLQSIKBKNPKK-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.78
Rot. Bonds4

About 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351836) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351836
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1F
InChIInChI=1S/C20H24FN5O2/c1-13-12-23-19(24-14-3-4-16(28-2)15(21)11-14)25-17(13)26-9-6-20(7-10-26)5-8-22-18(20)27/h3-4,11-12H,5-10H2,1-2H3,(H,22,27)(H,23,24,25)
InChIKeyAWDLQSIKBKNPKK-UHFFFAOYSA-N
XLogP2.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351836) is 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1F.
What is the InChIKey of 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is AWDLQSIKBKNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-13-12-23-19(24-14-3-4-16(28-2)15(21)11-14)25-17(13)26-9-6-20(7-10-26)5-8-22-18(20)27/h3-4,11-12H,5-10H2,1-2H3,(H,22,27)(H,23,24,25).
What are the key properties of 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 385.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-fluoro-4-methoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).