6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one

C24H28N4O2 — CID 155184185

IUPAC6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)COC[C@H]3N)nc(C)n(-c2ccc3ccccc3c2)c1=O
InChIInChI=1S/C24H28N4O2/c1-16-22(27-11-9-24(10-12-27)15-30-14-21(24)25)26-17(2)28(23(16)29)20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13,21H,9-12,14-15,25H2,1-2H3/t21-/m1/s1
InChIKeyCSJIVTFPWKTHNQ-OAQYLSRUSA-N
MW404.51 g/mol
LogP2.95
Rot. Bonds2

About 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one

6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one (PubChem CID 155184185) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one
PubChem CID155184185
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)COC[C@H]3N)nc(C)n(-c2ccc3ccccc3c2)c1=O
InChIInChI=1S/C24H28N4O2/c1-16-22(27-11-9-24(10-12-27)15-30-14-21(24)25)26-17(2)28(23(16)29)20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13,21H,9-12,14-15,25H2,1-2H3/t21-/m1/s1
InChIKeyCSJIVTFPWKTHNQ-OAQYLSRUSA-N
XLogP2.95
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one?
The IUPAC name of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one (CID 155184185) is 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one?
The canonical SMILES for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one is Cc1c(N2CCC3(CC2)COC[C@H]3N)nc(C)n(-c2ccc3ccccc3c2)c1=O.
What is the InChIKey of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one?
The InChIKey is CSJIVTFPWKTHNQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16-22(27-11-9-24(10-12-27)15-30-14-21(24)25)26-17(2)28(23(16)29)20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13,21H,9-12,14-15,25H2,1-2H3/t21-/m1/s1.
What are the key properties of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one?
6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one has a molecular weight of 404.51 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one is sourced from PubChem (CID 155184185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).