5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one

C22H27N3O4S — CID 42738588

IUPAC5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCC(=O)N2CCC3(CC2)OCCO3)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-16-18(14-17-6-4-3-5-7-17)20(27)24(2)21(23-16)30-15-19(26)25-10-8-22(9-11-25)28-12-13-29-22/h3-7H,8-15H2,1-2H3
InChIKeyAWTLSFUFQAENJI-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.14
Rot. Bonds5

About 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one

5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one (PubChem CID 42738588) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
PubChem CID42738588
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCC(=O)N2CCC3(CC2)OCCO3)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C22H27N3O4S/c1-16-18(14-17-6-4-3-5-7-17)20(27)24(2)21(23-16)30-15-19(26)25-10-8-22(9-11-25)28-12-13-29-22/h3-7H,8-15H2,1-2H3
InChIKeyAWTLSFUFQAENJI-UHFFFAOYSA-N
XLogP2.14
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738630
5-benzyl-2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopentan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738685
2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739591
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42739917
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
CID 42739824
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
CID 7207154
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
3-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42739493
5-benzyl-2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738649

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one (CID 42738588) is 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one is Cc1nc(SCC(=O)N2CCC3(CC2)OCCO3)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The InChIKey is AWTLSFUFQAENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-18(14-17-6-4-3-5-7-17)20(27)24(2)21(23-16)30-15-19(26)25-10-8-22(9-11-25)28-12-13-29-22/h3-7H,8-15H2,1-2H3.
What are the key properties of 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one has a molecular weight of 429.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 42738588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).