ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate

C24H20N4O5 — CID 89470833

IUPACethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)[nH]2)no1
InChIInChI=1S/C24H20N4O5/c1-2-32-24(31)19-13-18(28-33-19)21-25-14-17(23(30)27-21)22(29)26-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,20H,2H2,1H3,(H,26,29)(H,25,27,30)
InChIKeyLVZWRCCRNSELQT-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.12
Rot. Bonds7

About ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate

ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate (PubChem CID 89470833) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate
PubChem CID89470833
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Nameethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)[nH]2)no1
InChIInChI=1S/C24H20N4O5/c1-2-32-24(31)19-13-18(28-33-19)21-25-14-17(23(30)27-21)22(29)26-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,20H,2H2,1H3,(H,26,29)(H,25,27,30)
InChIKeyLVZWRCCRNSELQT-UHFFFAOYSA-N
XLogP3.12
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate (CID 89470833) is ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(-c2ncc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)[nH]2)no1.
What is the InChIKey of ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate?
The InChIKey is LVZWRCCRNSELQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-2-32-24(31)19-13-18(28-33-19)21-25-14-17(23(30)27-21)22(29)26-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,20H,2H2,1H3,(H,26,29)(H,25,27,30).
What are the key properties of ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate?
ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate has a molecular weight of 444.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 89470833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).