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

C21H27N5O3 — CID 162351812

IUPAC8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1OC
InChIInChI=1S/C21H27N5O3/c1-14-13-23-20(24-15-4-5-16(28-2)17(12-15)29-3)25-18(14)26-10-7-21(8-11-26)6-9-22-19(21)27/h4-5,12-13H,6-11H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyKTRYMHRWJYJLMG-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.65
Rot. Bonds5

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

8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351812) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351812
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1OC
InChIInChI=1S/C21H27N5O3/c1-14-13-23-20(24-15-4-5-16(28-2)17(12-15)29-3)25-18(14)26-10-7-21(8-11-26)6-9-22-19(21)27/h4-5,12-13H,6-11H2,1-3H3,(H,22,27)(H,23,24,25)
InChIKeyKTRYMHRWJYJLMG-UHFFFAOYSA-N
XLogP2.65
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351812) is 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1OC.
What is the InChIKey of 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KTRYMHRWJYJLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-13-23-20(24-15-4-5-16(28-2)17(12-15)29-3)25-18(14)26-10-7-21(8-11-26)6-9-22-19(21)27/h4-5,12-13H,6-11H2,1-3H3,(H,22,27)(H,23,24,25).
What are the key properties of 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 397.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).