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

C26H35N3O4S — CID 42739591

IUPAC2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Cc2c(C)nc(SCCCCC(=O)N3CCC4(CC3)OCCO4)n(C)c2=O)c1
InChIInChI=1S/C26H35N3O4S/c1-19-7-6-8-21(17-19)18-22-20(2)27-25(28(3)24(22)31)34-16-5-4-9-23(30)29-12-10-26(11-13-29)32-14-15-33-26/h6-8,17H,4-5,9-16,18H2,1-3H3
InChIKeyYCEGIQFVGDXCKJ-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.62
Rot. Bonds8

About 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

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 (PubChem CID 42739591) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
PubChem CID42739591
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-oxopentyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1cccc(Cc2c(C)nc(SCCCCC(=O)N3CCC4(CC3)OCCO4)n(C)c2=O)c1
InChIInChI=1S/C26H35N3O4S/c1-19-7-6-8-21(17-19)18-22-20(2)27-25(28(3)24(22)31)34-16-5-4-9-23(30)29-12-10-26(11-13-29)32-14-15-33-26/h6-8,17H,4-5,9-16,18H2,1-3H3
InChIKeyYCEGIQFVGDXCKJ-UHFFFAOYSA-N
XLogP3.62
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
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
5-[(4-fluorophenyl)methyl]-3,6-dimethyl-2-[5-[4-(2-methylphenyl)piperazin-1-yl]-5-oxopentyl]sulfanylpyrimidin-4-one
CID 42739536
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
CID 42738597
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-[(3-methylphenyl)methyl]piperazine-2,3-dione
CID 53063986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cc2c(C)nc(SCCCCC(=O)N3CCC4(CC3)OCCO4)n(C)c2=O)c1.
What is the InChIKey of 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?
The InChIKey is YCEGIQFVGDXCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-19-7-6-8-21(17-19)18-22-20(2)27-25(28(3)24(22)31)34-16-5-4-9-23(30)29-12-10-26(11-13-29)32-14-15-33-26/h6-8,17H,4-5,9-16,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 485.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42739591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).