butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate

C14H20N2O3S — CID 135428369

IUPACbutyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESC=CCSc1nc(C)c(CC(=O)OCCCC)c(=O)[nH]1
InChIInChI=1S/C14H20N2O3S/c1-4-6-7-19-12(17)9-11-10(3)15-14(16-13(11)18)20-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,15,16,18)
InChIKeyCYLQZYZMPQQEQL-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.24
Rot. Bonds8

About butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate

butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate (PubChem CID 135428369) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate
PubChem CID135428369
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namebutyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate
SMILESC=CCSc1nc(C)c(CC(=O)OCCCC)c(=O)[nH]1
InChIInChI=1S/C14H20N2O3S/c1-4-6-7-19-12(17)9-11-10(3)15-14(16-13(11)18)20-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,15,16,18)
InChIKeyCYLQZYZMPQQEQL-UHFFFAOYSA-N
XLogP2.24
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl [4-hydroxy-6-methyl-2-(propylsulfanyl)pyrimidin-5-yl]acetate
CID 135449605
Isobutyl [2-(allylthio)-4-hydroxy-6-methyl-5-pyrimidinyl]acetate
CID 135449229
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid
CID 135450615
Ethyl [4-hydroxy-6-methyl-2-(methylthio)-5-pyrimidinyl]acetate
CID 135455075
(2-Butylsulfanyl-4-hydroxy-6-methyl-pyrimidin-5-yl)-acetic acid methyl ester
CID 135450651
[4-Methyl-2-(2-methyl-allylsulfanyl)-6-oxo-1,6-dihydro-pyrimidin-5-yl]-acetic acid
CID 135417004
Ethyl [(5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 135495988
Methyl 2-[4-hydroxy-6-methyl-2-(pentylsulfanyl)pyrimidin-5-YL]acetate
CID 135447121
2-Methylpropyl 2-{4-hydroxy-6-methyl-2-[(2-methylpropyl)sulfanyl]pyrimidin-5-yl}acetate
CID 135449443
(2-Ethylsulfanyl-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid
CID 135511552
(4-Hydroxy-2-isopropylsulfanyl-6-methyl-pyrimidin-5-yl)-acetic acid
CID 135533875
Methyl (4-hydroxy-6-methyl-2-methylmercapto-5-pyrimidinyl)-acetate
CID 136140337

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
The IUPAC name of butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate (CID 135428369) is butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate is C=CCSc1nc(C)c(CC(=O)OCCCC)c(=O)[nH]1.
What is the InChIKey of butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
The InChIKey is CYLQZYZMPQQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-6-7-19-12(17)9-11-10(3)15-14(16-13(11)18)20-8-5-2/h5H,2,4,6-9H2,1,3H3,(H,15,16,18).
What are the key properties of butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate?
butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate has a molecular weight of 296.39 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-methyl-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135428369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).