ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19BrN2O4 — CID 5461427

IUPACethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O4/c1-2-26-19(24)17-16(12-27-15-6-4-3-5-7-15)22-20(25)23-18(17)13-8-10-14(21)11-9-13/h3-11,18H,2,12H2,1H3,(H2,22,23,25)
InChIKeyIWJAWQYNUMDGAF-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.70
Rot. Bonds6

About ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5461427) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5461427
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Nameethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O4/c1-2-26-19(24)17-16(12-27-15-6-4-3-5-7-15)22-20(25)23-18(17)13-8-10-14(21)11-9-13/h3-11,18H,2,12H2,1H3,(H2,22,23,25)
InChIKeyIWJAWQYNUMDGAF-UHFFFAOYSA-N
XLogP3.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5461427) is ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccccc2)NC(=O)NC1c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IWJAWQYNUMDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-2-26-19(24)17-16(12-27-15-6-4-3-5-7-15)22-20(25)23-18(17)13-8-10-14(21)11-9-13/h3-11,18H,2,12H2,1H3,(H2,22,23,25).
What are the key properties of ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 431.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-oxo-6-(phenoxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5461427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).