ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate

C12H14F2N2O2S — CID 7174194

IUPACethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(C(F)F)cc(C2CC2)n1
InChIInChI=1S/C12H14F2N2O2S/c1-2-18-10(17)6-19-12-15-8(7-3-4-7)5-9(16-12)11(13)14/h5,7,11H,2-4,6H2,1H3
InChIKeyNVYDLRYJQRUNRJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 7174194) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID7174194
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(C(F)F)cc(C2CC2)n1
InChIInChI=1S/C12H14F2N2O2S/c1-2-18-10(17)6-19-12-15-8(7-3-4-7)5-9(16-12)11(13)14/h5,7,11H,2-4,6H2,1H3
InChIKeyNVYDLRYJQRUNRJ-UHFFFAOYSA-N
XLogP2.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 7174194) is ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(C(F)F)cc(C2CC2)n1.
What is the InChIKey of ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is NVYDLRYJQRUNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-2-18-10(17)6-19-12-15-8(7-3-4-7)5-9(16-12)11(13)14/h5,7,11H,2-4,6H2,1H3.
What are the key properties of ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 288.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclopropyl-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 7174194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).