benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate

C16H18N2O3S — CID 135449278

IUPACbenzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-2-6-13-9-14(19)18-16(17-13)22-11-15(20)21-10-12-7-4-3-5-8-12/h3-5,7-9H,2,6,10-11H2,1H3,(H,17,18,19)
InChIKeyAHVUGUDRYDPWGA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.56
Rot. Bonds7

About benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate

benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135449278) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135449278
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namebenzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H18N2O3S/c1-2-6-13-9-14(19)18-16(17-13)22-11-15(20)21-10-12-7-4-3-5-8-12/h3-5,7-9H,2,6,10-11H2,1H3,(H,17,18,19)
InChIKeyAHVUGUDRYDPWGA-UHFFFAOYSA-N
XLogP2.56
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-2-(benzyloxymethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
CID 135924220
Benzyl 2-((3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetate
CID 4464299
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
4-[(2,6-difluorophenyl)-methoxymethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 155521490
5-[2-(benzyloxy)ethyl]-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135492798
5-{2-[(4-fluorobenzyl)oxy]ethyl}-6-methyl-2-(methylsulfanyl)-4(3H)-pyrimidinone
CID 135439625
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
2-(benzyloxymethylsulfanyl)-4-[(3,5-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136310618
4-benzyl-2-(benzyloxymethylsulfanyl)-1H-pyrimidin-6-one
CID 135434802
4-benzyl-2-(benzyloxymethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 136310593
2-(benzyloxymethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-1H-pyrimidin-6-one
CID 136310602
Methyl 4-(((4-hydroxy-6-methylpyrimidin-2-yl)thio)methyl)benzoate
CID 135468294

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135449278) is benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate is CCCc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is AHVUGUDRYDPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-6-13-9-14(19)18-16(17-13)22-11-15(20)21-10-12-7-4-3-5-8-12/h3-5,7-9H,2,6,10-11H2,1H3,(H,17,18,19).
What are the key properties of benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 318.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135449278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).