ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C20H18ClF3N4O2 — CID 71239893

IUPACethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1cc(C(F)(F)F)ccc1CC
InChIInChI=1S/C20H18ClF3N4O2/c1-3-10-5-6-11(20(22,23)24)7-12(10)16-13(18(29)30-4-2)8-15(27-16)17-14(21)9-26-19(25)28-17/h5-9,27H,3-4H2,1-2H3,(H2,25,26,28)
InChIKeyBPUXIFCFWVOENK-UHFFFAOYSA-N
MW438.84 g/mol
LogP5.13
Rot. Bonds5

About ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 71239893) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID71239893
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Nameethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1cc(C(F)(F)F)ccc1CC
InChIInChI=1S/C20H18ClF3N4O2/c1-3-10-5-6-11(20(22,23)24)7-12(10)16-13(18(29)30-4-2)8-15(27-16)17-14(21)9-26-19(25)28-17/h5-9,27H,3-4H2,1-2H3,(H2,25,26,28)
InChIKeyBPUXIFCFWVOENK-UHFFFAOYSA-N
XLogP5.13
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 71239893) is ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1cc(C(F)(F)F)ccc1CC.
What is the InChIKey of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is BPUXIFCFWVOENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-3-10-5-6-11(20(22,23)24)7-12(10)16-13(18(29)30-4-2)8-15(27-16)17-14(21)9-26-19(25)28-17/h5-9,27H,3-4H2,1-2H3,(H2,25,26,28).
What are the key properties of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 438.84 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-ethyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71239893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).