methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate

C16H18N2O3S — CID 7413329

IUPACmethyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C16H18N2O3S/c1-11-13(9-12-7-5-4-6-8-12)15(20)18(2)16(17-11)22-10-14(19)21-3/h4-8H,9-10H2,1-3H3
InChIKeyFQGZNRLKLIVZFQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate

methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate (PubChem CID 7413329) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
PubChem CID7413329
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C
InChIInChI=1S/C16H18N2O3S/c1-11-13(9-12-7-5-4-6-8-12)15(20)18(2)16(17-11)22-10-14(19)21-3/h4-8H,9-10H2,1-3H3
InChIKeyFQGZNRLKLIVZFQ-UHFFFAOYSA-N
XLogP1.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739676
5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
CID 7207154
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
CID 42738597
2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42739481
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 42739836

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate (CID 7413329) is methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1nc(C)c(Cc2ccccc2)c(=O)n1C.
What is the InChIKey of methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate?
The InChIKey is FQGZNRLKLIVZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11-13(9-12-7-5-4-6-8-12)15(20)18(2)16(17-11)22-10-14(19)21-3/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate?
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate has a molecular weight of 318.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 7413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).