ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate

C10H12F3N3O3S — CID 115330833

IUPACethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(O)C(F)(F)F)nc1N
InChIInChI=1S/C10H12F3N3O3S/c1-2-19-8(18)5-3-15-9(16-7(5)14)20-4-6(17)10(11,12)13/h3,6,17H,2,4H2,1H3,(H2,14,15,16)
InChIKeyRSJHSHUWLGNMDK-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.25
Rot. Bonds5

About ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 115330833) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate
PubChem CID115330833
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Nameethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(O)C(F)(F)F)nc1N
InChIInChI=1S/C10H12F3N3O3S/c1-2-19-8(18)5-3-15-9(16-7(5)14)20-4-6(17)10(11,12)13/h3,6,17H,2,4H2,1H3,(H2,14,15,16)
InChIKeyRSJHSHUWLGNMDK-UHFFFAOYSA-N
XLogP1.25
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate (CID 115330833) is ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(O)C(F)(F)F)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is RSJHSHUWLGNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-2-19-8(18)5-3-15-9(16-7(5)14)20-4-6(17)10(11,12)13/h3,6,17H,2,4H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3,3,3-trifluoro-2-hydroxypropyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 115330833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).