methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate

C23H26BrN3O3 — CID 135693583

IUPACmethyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCC/N=C1\N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIInChI=1S/C23H26BrN3O3/c1-16-20(22(28)30-3)21(18-9-11-19(24)12-10-18)26-23(25-13-14-29-2)27(16)15-17-7-5-4-6-8-17/h4-12,21H,13-15H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyVWURODAJFFFZOZ-NRFANRHFSA-N
MW472.38 g/mol
LogP4.05
Rot. Bonds7

About methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135693583) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135693583
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Namemethyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCC/N=C1\N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIInChI=1S/C23H26BrN3O3/c1-16-20(22(28)30-3)21(18-9-11-19(24)12-10-18)26-23(25-13-14-29-2)27(16)15-17-7-5-4-6-8-17/h4-12,21H,13-15H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyVWURODAJFFFZOZ-NRFANRHFSA-N
XLogP4.05
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
CID 135925270
methyl (6S)-3-(2-methoxyethyl)-4-methyl-6-phenyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
CID 135616981
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135871476
methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135998808
methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135998825
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
methyl 6-benzyl-4-(4-bromophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461443
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate (CID 135693583) is methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate is COCC/N=C1\N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VWURODAJFFFZOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-16-20(22(28)30-3)21(18-9-11-19(24)12-10-18)26-23(25-13-14-29-2)27(16)15-17-7-5-4-6-8-17/h4-12,21H,13-15H2,1-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 472.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135693583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).