ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate

C16H12ClFN4O2S — CID 57471881

IUPACethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1ccc(-c2cscn2)c(F)c1
InChIInChI=1S/C16H12ClFN4O2S/c1-2-24-15(23)11-6-19-16(17)22-14(11)21-9-3-4-10(12(18)5-9)13-7-25-8-20-13/h3-8H,2H2,1H3,(H,19,21,22)
InChIKeyYADPJPXOCKEJRC-UHFFFAOYSA-N
MW378.82 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 57471881) has the molecular formula C16H12ClFN4O2S and a molecular weight of 378.82 g/mol. Its IUPAC name is ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate
PubChem CID57471881
Molecular FormulaC16H12ClFN4O2S
Molecular Weight378.82 g/mol
Exact Mass378.04
IUPAC Nameethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1ccc(-c2cscn2)c(F)c1
InChIInChI=1S/C16H12ClFN4O2S/c1-2-24-15(23)11-6-19-16(17)22-14(11)21-9-3-4-10(12(18)5-9)13-7-25-8-20-13/h3-8H,2H2,1H3,(H,19,21,22)
InChIKeyYADPJPXOCKEJRC-UHFFFAOYSA-N
XLogP4.31
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate (CID 57471881) is ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1ccc(-c2cscn2)c(F)c1.
What is the InChIKey of ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate?
The InChIKey is YADPJPXOCKEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2S/c1-2-24-15(23)11-6-19-16(17)22-14(11)21-9-3-4-10(12(18)5-9)13-7-25-8-20-13/h3-8H,2H2,1H3,(H,19,21,22).
What are the key properties of ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 378.82 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 57471881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).