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

C24H24BrN5O4 — CID 132512590

IUPACethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1
InChIInChI=1S/C24H24BrN5O4/c1-3-33-23(31)21-15(2)26-24(32)27-22(21)17-6-10-20(11-7-17)34-14-19-13-30(29-28-19)12-16-4-8-18(25)9-5-16/h4-11,13,22H,3,12,14H2,1-2H3,(H2,26,27,32)
InChIKeyVZHZIQJPYWDBGT-UHFFFAOYSA-N
MW526.39 g/mol
LogP3.86
Rot. Bonds8

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

ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 132512590) has the molecular formula C24H24BrN5O4 and a molecular weight of 526.39 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID132512590
Molecular FormulaC24H24BrN5O4
Molecular Weight526.39 g/mol
Exact Mass525.10
IUPAC Nameethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1
InChIInChI=1S/C24H24BrN5O4/c1-3-33-23(31)21-15(2)26-24(32)27-22(21)17-6-10-20(11-7-17)34-14-19-13-30(29-28-19)12-16-4-8-18(25)9-5-16/h4-11,13,22H,3,12,14H2,1-2H3,(H2,26,27,32)
InChIKeyVZHZIQJPYWDBGT-UHFFFAOYSA-N
XLogP3.86
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 132512590) is ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2cn(Cc3ccc(Br)cc3)nn2)cc1.
What is the InChIKey of ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VZHZIQJPYWDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O4/c1-3-33-23(31)21-15(2)26-24(32)27-22(21)17-6-10-20(11-7-17)34-14-19-13-30(29-28-19)12-16-4-8-18(25)9-5-16/h4-11,13,22H,3,12,14H2,1-2H3,(H2,26,27,32).
What are the key properties of ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 526.39 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[1-[(4-bromophenyl)methyl]triazol-4-yl]methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 132512590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).