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

C19H17BrN2O3 — CID 1489534

IUPACethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(c2ccccc2)=N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyCEQPDYMVXMLBRY-JKSUJKDBSA-N
MW401.26 g/mol
LogP3.25
Rot. Bonds4

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

ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1489534) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1489534
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Nameethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(c2ccccc2)=N[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyCEQPDYMVXMLBRY-JKSUJKDBSA-N
XLogP3.25
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682096
6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid
CID 100975270
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (4R,5S)-4-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40769218
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17324446
methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387274
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (4R,5S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110360

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 1489534) is ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(c2ccccc2)=N[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CEQPDYMVXMLBRY-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-25-19(24)15-16(12-8-10-14(20)11-9-12)21-17(22-18(15)23)13-6-4-3-5-7-13/h3-11,15-16H,2H2,1H3,(H,21,22,23)/t15-,16+/m0/s1.
What are the key properties of ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1489534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).