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

C23H24BrN3O2 — CID 135925270

IUPACmethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CC/N=C1\N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIInChI=1S/C23H24BrN3O2/c1-4-14-25-23-26-21(18-10-12-19(24)13-11-18)20(22(28)29-3)16(2)27(23)15-17-8-6-5-7-9-17/h4-13,21H,1,14-15H2,2-3H3,(H,25,26)/t21-/m0/s1
InChIKeyHTFDUDVSQDRDFH-NRFANRHFSA-N
MW454.37 g/mol
LogP4.58
Rot. Bonds6

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

methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135925270) has the molecular formula C23H24BrN3O2 and a molecular weight of 454.37 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135925270
Molecular FormulaC23H24BrN3O2
Molecular Weight454.37 g/mol
Exact Mass453.11
IUPAC Namemethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CC/N=C1\N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1
InChIInChI=1S/C23H24BrN3O2/c1-4-14-25-23-26-21(18-10-12-19(24)13-11-18)20(22(28)29-3)16(2)27(23)15-17-8-6-5-7-9-17/h4-13,21H,1,14-15H2,2-3H3,(H,25,26)/t21-/m0/s1
InChIKeyHTFDUDVSQDRDFH-NRFANRHFSA-N
XLogP4.58
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6S)-3-benzyl-6-(4-bromophenyl)-2-(2-methoxyethylimino)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135693583
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 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
methyl 3-benzyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135998808
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
methyl 3-(cyclopropylmethyl)-4-methyl-6-phenyl-2-(2-pyridin-3-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135998825
methyl 6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914608

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate (CID 135925270) is methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate is C=CC/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)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HTFDUDVSQDRDFH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24BrN3O2/c1-4-14-25-23-26-21(18-10-12-19(24)13-11-18)20(22(28)29-3)16(2)27(23)15-17-8-6-5-7-9-17/h4-13,21H,1,14-15H2,2-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-prop-2-enylimino-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135925270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).