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

C24H31N3O4S — CID 42738630

IUPAC5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCCCC(=O)N2CCC3(CC2)OCCO3)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C24H31N3O4S/c1-18-20(17-19-7-4-3-5-8-19)22(29)26(2)23(25-18)32-16-6-9-21(28)27-12-10-24(11-13-27)30-14-15-31-24/h3-5,7-8H,6,9-17H2,1-2H3
InChIKeyRXMHHHKVSVPHKF-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.92
Rot. Bonds7

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

5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one (PubChem CID 42738630) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
PubChem CID42738630
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCCCC(=O)N2CCC3(CC2)OCCO3)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C24H31N3O4S/c1-18-20(17-19-7-4-3-5-8-19)22(29)26(2)23(25-18)32-16-6-9-21(28)27-12-10-24(11-13-27)30-14-15-31-24/h3-5,7-8H,6,9-17H2,1-2H3
InChIKeyRXMHHHKVSVPHKF-UHFFFAOYSA-N
XLogP2.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.92
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-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
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
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-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
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-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]sulfanyl-3,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 42739627
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 3604810
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
CID 42738597
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one (CID 42738630) is 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one is Cc1nc(SCCCC(=O)N2CCC3(CC2)OCCO3)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
The InChIKey is RXMHHHKVSVPHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-20(17-19-7-4-3-5-8-19)22(29)26(2)23(25-18)32-16-6-9-21(28)27-12-10-24(11-13-27)30-14-15-31-24/h3-5,7-8H,6,9-17H2,1-2H3.
What are the key properties of 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one?
5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one has a molecular weight of 457.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 42738630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).