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

C19H17BrN2O4 — CID 6596382

IUPACethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN2O4/c1-2-26-18(24)15-16(11-6-4-3-5-7-11)21-19(25)22-17(15)13-10-12(20)8-9-14(13)23/h3-10,17,23H,2H2,1H3,(H2,21,22,25)/t17-/m1/s1
InChIKeyDCNCYPGTIVCORD-QGZVFWFLSA-N
MW417.26 g/mol
LogP3.48
Rot. Bonds4

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

ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 6596382) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID6596382
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Nameethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)ccc1O
InChIInChI=1S/C19H17BrN2O4/c1-2-26-18(24)15-16(11-6-4-3-5-7-11)21-19(25)22-17(15)13-10-12(20)8-9-14(13)23/h3-10,17,23H,2H2,1H3,(H2,21,22,25)/t17-/m1/s1
InChIKeyDCNCYPGTIVCORD-QGZVFWFLSA-N
XLogP3.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R)-4-(3,4-dihydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2313219
ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844008
ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842622
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907295
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 2-oxo-6-phenyl-4-(4-propylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23988201
ethyl 4-(2-ethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907062
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 6596382) is ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)ccc1O.
What is the InChIKey of ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DCNCYPGTIVCORD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-2-26-18(24)15-16(11-6-4-3-5-7-11)21-19(25)22-17(15)13-10-12(20)8-9-14(13)23/h3-10,17,23H,2H2,1H3,(H2,21,22,25)/t17-/m1/s1.
What are the key properties of ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 417.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 6596382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).