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

C19H16ClF3N4O2 — CID 71239574

IUPACethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C19H16ClF3N4O2/c1-3-29-17(28)12-7-14(16-13(20)8-25-18(24)27-16)26-15(12)11-6-10(19(21,22)23)5-4-9(11)2/h4-8,26H,3H2,1-2H3,(H2,24,25,27)
InChIKeyINBGDKOFOZXJNP-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.88
Rot. Bonds4

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

ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 71239574) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID71239574
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Nameethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C19H16ClF3N4O2/c1-3-29-17(28)12-7-14(16-13(20)8-25-18(24)27-16)26-15(12)11-6-10(19(21,22)23)5-4-9(11)2/h4-8,26H,3H2,1-2H3,(H2,24,25,27)
InChIKeyINBGDKOFOZXJNP-UHFFFAOYSA-N
XLogP4.88
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.88
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-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 71239574) is ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2nc(N)ncc2Cl)[nH]c1-c1cc(C(F)(F)F)ccc1C.
What is the InChIKey of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is INBGDKOFOZXJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-3-29-17(28)12-7-14(16-13(20)8-25-18(24)27-16)26-15(12)11-6-10(19(21,22)23)5-4-9(11)2/h4-8,26H,3H2,1-2H3,(H2,24,25,27).
What are the key properties of ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
ethyl 5-(2-amino-5-chloropyrimidin-4-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 424.81 g/mol, XLogP of 4.88, 4 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-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 71239574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).