ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C12H13F3N2O3S — CID 1488408

IUPACethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESC=CCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H13F3N2O3S/c1-3-5-17-9(18)6-8(12(13,14)15)16-11(17)21-7-10(19)20-4-2/h3,6H,1,4-5,7H2,2H3
InChIKeyFBTPOZZRYNXHPJ-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.10
Rot. Bonds6

About ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 1488408) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID1488408
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Nameethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESC=CCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H13F3N2O3S/c1-3-5-17-9(18)6-8(12(13,14)15)16-11(17)21-7-10(19)20-4-2/h3,6H,1,4-5,7H2,2H3
InChIKeyFBTPOZZRYNXHPJ-UHFFFAOYSA-N
XLogP2.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1488409
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1488416
ethyl 2-[2-bromo-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
CID 139934361
ethyl 2-[2-chloro-N-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-ethoxyacetate
CID 139934272
2-methyl-1-prop-2-enyl-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-one
CID 144837780
ethyl 2-[[5-[(3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 21166153
ethyl 2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19637464
ethyl 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 56691280
ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
ethyl 2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17305411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 1488408) is ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is C=CCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O.
What is the InChIKey of ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is FBTPOZZRYNXHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-3-5-17-9(18)6-8(12(13,14)15)16-11(17)21-7-10(19)20-4-2/h3,6H,1,4-5,7H2,2H3.
What are the key properties of ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 322.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-oxo-1-prop-2-enyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 1488408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).