pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C13H20N2O3S — CID 136684668

IUPACpentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc(CC)cc(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-3-5-6-7-18-12(17)9-19-13-14-10(4-2)8-11(16)15-13/h8H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeyPYERUXVYQYJSSR-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.16
Rot. Bonds8

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

pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 136684668) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID136684668
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namepentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc(CC)cc(=O)[nH]1
InChIInChI=1S/C13H20N2O3S/c1-3-5-6-7-18-12(17)9-19-13-14-10(4-2)8-11(16)15-13/h8H,3-7,9H2,1-2H3,(H,14,15,16)
InChIKeyPYERUXVYQYJSSR-UHFFFAOYSA-N
XLogP2.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684492
pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684934
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135561603
ethyl 4-[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561508
butyl 2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 2311538
ethyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 136686998
3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135477233
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260
4-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135561505
2-phenoxyethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135439276
2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135996140

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 136684668) is pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nc(CC)cc(=O)[nH]1.
What is the InChIKey of pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is PYERUXVYQYJSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-5-6-7-18-12(17)9-19-13-14-10(4-2)8-11(16)15-13/h8H,3-7,9H2,1-2H3,(H,14,15,16).
What are the key properties of pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 284.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 136684668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).