ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate

C21H15F3N4O4 — CID 136501769

IUPACethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3nc(-c4cccc(C(F)(F)F)c4)[nH]c(=O)c3O)[nH]c2c1
InChIInChI=1S/C21H15F3N4O4/c1-2-32-20(31)11-6-7-13-14(9-11)26-18(25-13)15-16(29)19(30)28-17(27-15)10-4-3-5-12(8-10)21(22,23)24/h3-9,29H,2H2,1H3,(H,25,26)(H,27,28,30)
InChIKeyPSJGQIOTDNZYBV-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.88
Rot. Bonds4

About ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate

ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 136501769) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate
PubChem CID136501769
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Nameethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3nc(-c4cccc(C(F)(F)F)c4)[nH]c(=O)c3O)[nH]c2c1
InChIInChI=1S/C21H15F3N4O4/c1-2-32-20(31)11-6-7-13-14(9-11)26-18(25-13)15-16(29)19(30)28-17(27-15)10-4-3-5-12(8-10)21(22,23)24/h3-9,29H,2H2,1H3,(H,25,26)(H,27,28,30)
InChIKeyPSJGQIOTDNZYBV-UHFFFAOYSA-N
XLogP3.88
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 23085660
propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
CID 97036279
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137104076
methyl 3-[[[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524946
tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
CID 59487175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate (CID 136501769) is ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3nc(-c4cccc(C(F)(F)F)c4)[nH]c(=O)c3O)[nH]c2c1.
What is the InChIKey of ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is PSJGQIOTDNZYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c1-2-32-20(31)11-6-7-13-14(9-11)26-18(25-13)15-16(29)19(30)28-17(27-15)10-4-3-5-12(8-10)21(22,23)24/h3-9,29H,2H2,1H3,(H,25,26)(H,27,28,30).
What are the key properties of ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 136501769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).