8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C22H29N5O4 — CID 162351802

IUPAC8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C22H29N5O4/c1-14-13-24-21(25-15-11-16(29-2)18(31-4)17(12-15)30-3)26-19(14)27-9-6-22(7-10-27)5-8-23-20(22)28/h11-13H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyKBJJSKKNGSKROE-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.66
Rot. Bonds6

About 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162351802) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162351802
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc(OC)c1OC
InChIInChI=1S/C22H29N5O4/c1-14-13-24-21(25-15-11-16(29-2)18(31-4)17(12-15)30-3)26-19(14)27-9-6-22(7-10-27)5-8-23-20(22)28/h11-13H,5-10H2,1-4H3,(H,23,28)(H,24,25,26)
InChIKeyKBJJSKKNGSKROE-UHFFFAOYSA-N
XLogP2.66
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 162351802) is 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc(OC)c1OC.
What is the InChIKey of 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KBJJSKKNGSKROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-14-13-24-21(25-15-11-16(29-2)18(31-4)17(12-15)30-3)26-19(14)27-9-6-22(7-10-27)5-8-23-20(22)28/h11-13H,5-10H2,1-4H3,(H,23,28)(H,24,25,26).
What are the key properties of 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 427.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162351802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).