pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate

C13H20N2O3S — CID 662298

IUPACpentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-7-18-12(17)8(2)10-9(3)14-13(19)15-11(10)16/h8H,4-7H2,1-3H3,(H2,14,15,16,19)
InChIKeyWEBPVIGOCXNOCF-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.58
Rot. Bonds6

About pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate

pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (PubChem CID 662298) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Namepentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
PubChem CID662298
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namepentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
SMILESCCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-7-18-12(17)8(2)10-9(3)14-13(19)15-11(10)16/h8H,4-7H2,1-3H3,(H2,14,15,16,19)
InChIKeyWEBPVIGOCXNOCF-UHFFFAOYSA-N
XLogP2.58
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 660955
Ethyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 4639331
Ethyl (4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)acetate
CID 740356
Propionic acid, 2-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-
CID 3803998
2-Methylpropyl 2-(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetate
CID 805727
pentyl (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 1612467
Butyl (4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)acetate
CID 1932555
Methyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 3421458
Methyl (6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 11367878
Isobutyl (4-hydroxy-2-mercapto-6-methyl-5-pyrimidinyl)acetate
CID 806132
methyl (2R)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 935044
methyl (2S)-2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate
CID 935045

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate (CID 662298) is pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is CCCCCOC(=O)C(C)c1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
The InChIKey is WEBPVIGOCXNOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-5-6-7-18-12(17)8(2)10-9(3)14-13(19)15-11(10)16/h8H,4-7H2,1-3H3,(H2,14,15,16,19).
What are the key properties of pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate?
pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate has a molecular weight of 284.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 662298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).