ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H19BrN2O5 — CID 2866182

IUPACethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C20H19BrN2O5/c1-3-28-19(25)15-16(11-7-5-4-6-8-11)22-20(26)23-17(15)12-9-13(21)18(24)14(10-12)27-2/h4-10,17,24H,3H2,1-2H3,(H2,22,23,26)
InChIKeyPREJBSGFXZTVGK-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.49
Rot. Bonds5

About ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2866182) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2866182
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Nameethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C20H19BrN2O5/c1-3-28-19(25)15-16(11-7-5-4-6-8-11)22-20(26)23-17(15)12-9-13(21)18(24)14(10-12)27-2/h4-10,17,24H,3H2,1-2H3,(H2,22,23,26)
InChIKeyPREJBSGFXZTVGK-UHFFFAOYSA-N
XLogP3.49
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2866182) is ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PREJBSGFXZTVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-3-28-19(25)15-16(11-7-5-4-6-8-11)22-20(26)23-17(15)12-9-13(21)18(24)14(10-12)27-2/h4-10,17,24H,3H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2866182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).