ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27BrN2O4 — CID 110847297

IUPACethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccccc2OCc2ccc(Br)cc2)NC(=O)N1
InChIInChI=1S/C24H27BrN2O4/c1-3-5-9-19-21(23(28)30-4-2)22(27-24(29)26-19)18-8-6-7-10-20(18)31-15-16-11-13-17(25)14-12-16/h6-8,10-14,22H,3-5,9,15H2,1-2H3,(H2,26,27,29)
InChIKeyGRABYDRKSHLMKV-UHFFFAOYSA-N
MW487.39 g/mol
LogP5.39
Rot. Bonds9

About ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847297) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847297
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Nameethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccccc2OCc2ccc(Br)cc2)NC(=O)N1
InChIInChI=1S/C24H27BrN2O4/c1-3-5-9-19-21(23(28)30-4-2)22(27-24(29)26-19)18-8-6-7-10-20(18)31-15-16-11-13-17(25)14-12-16/h6-8,10-14,22H,3-5,9,15H2,1-2H3,(H2,26,27,29)
InChIKeyGRABYDRKSHLMKV-UHFFFAOYSA-N
XLogP5.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847297) is ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccccc2OCc2ccc(Br)cc2)NC(=O)N1.
What is the InChIKey of ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GRABYDRKSHLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-3-5-9-19-21(23(28)30-4-2)22(27-24(29)26-19)18-8-6-7-10-20(18)31-15-16-11-13-17(25)14-12-16/h6-8,10-14,22H,3-5,9,15H2,1-2H3,(H2,26,27,29).
What are the key properties of ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-bromophenyl)methoxy]phenyl]-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).