ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

C13H15F2N5O2S — CID 177241802

IUPACethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cnn(CC(F)F)c1
InChIInChI=1S/C13H15F2N5O2S/c1-3-22-12(21)9-5-16-13(23-2)19-11(9)18-8-4-17-20(6-8)7-10(14)15/h4-6,10H,3,7H2,1-2H3,(H,16,18,19)
InChIKeyCLDUICVQAIUXDN-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.58
Rot. Bonds7

About ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 177241802) has the molecular formula C13H15F2N5O2S and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID177241802
Molecular FormulaC13H15F2N5O2S
Molecular Weight343.36 g/mol
Exact Mass343.09
IUPAC Nameethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Nc1cnn(CC(F)F)c1
InChIInChI=1S/C13H15F2N5O2S/c1-3-22-12(21)9-5-16-13(23-2)19-11(9)18-8-4-17-20(6-8)7-10(14)15/h4-6,10H,3,7H2,1-2H3,(H,16,18,19)
InChIKeyCLDUICVQAIUXDN-UHFFFAOYSA-N
XLogP2.58
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 177241802) is ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Nc1cnn(CC(F)F)c1.
What is the InChIKey of ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is CLDUICVQAIUXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O2S/c1-3-22-12(21)9-5-16-13(23-2)19-11(9)18-8-4-17-20(6-8)7-10(14)15/h4-6,10H,3,7H2,1-2H3,(H,16,18,19).
What are the key properties of ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 177241802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).