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

C19H17BrN2O3 — CID 5461443

IUPACmethyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(Cc2ccccc2)NC(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-25-18(23)16-15(11-12-5-3-2-4-6-12)21-19(24)22-17(16)13-7-9-14(20)10-8-13/h2-10,17H,11H2,1H3,(H2,21,22,24)
InChIKeySULWLXFNRJMOPU-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.47
Rot. Bonds4

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

methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5461443) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5461443
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Namemethyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(Cc2ccccc2)NC(=O)NC1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-25-18(23)16-15(11-12-5-3-2-4-6-12)21-19(24)22-17(16)13-7-9-14(20)10-8-13/h2-10,17H,11H2,1H3,(H2,21,22,24)
InChIKeySULWLXFNRJMOPU-UHFFFAOYSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-chlorophenyl)-2-oxo-6-(2-phenylethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461451
methyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181374
methyl 6-[[benzyl(methyl)amino]methyl]-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920951
methyl 6-(anilinomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273786
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506890
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl 2-oxo-4-phenyl-6-(thiomorpholin-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920726
methyl 4-[4-[benzyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844818

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5461443) is methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(Cc2ccccc2)NC(=O)NC1c1ccc(Br)cc1.
What is the InChIKey of methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SULWLXFNRJMOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-25-18(23)16-15(11-12-5-3-2-4-6-12)21-19(24)22-17(16)13-7-9-14(20)10-8-13/h2-10,17H,11H2,1H3,(H2,21,22,24).
What are the key properties of methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5461443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).