ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C30H27BrN4O3 — CID 98083746

IUPACethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2c(Br)nc(-c3ccccc3)c2-c2ccccc2)N(C)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C30H27BrN4O3/c1-3-38-28(36)24-23(34(2)30(37)33-25(24)20-13-7-4-8-14-20)19-35-27(22-17-11-6-12-18-22)26(32-29(35)31)21-15-9-5-10-16-21/h4-18,25H,3,19H2,1-2H3,(H,33,37)/t25-/m0/s1
InChIKeyDSISQGHZECZHLA-VWLOTQADSA-N
MW571.48 g/mol
LogP6.19
Rot. Bonds7

About ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98083746) has the molecular formula C30H27BrN4O3 and a molecular weight of 571.48 g/mol. Its IUPAC name is ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98083746
Molecular FormulaC30H27BrN4O3
Molecular Weight571.48 g/mol
Exact Mass570.13
IUPAC Nameethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2c(Br)nc(-c3ccccc3)c2-c2ccccc2)N(C)C(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C30H27BrN4O3/c1-3-38-28(36)24-23(34(2)30(37)33-25(24)20-13-7-4-8-14-20)19-35-27(22-17-11-6-12-18-22)26(32-29(35)31)21-15-9-5-10-16-21/h4-18,25H,3,19H2,1-2H3,(H,33,37)/t25-/m0/s1
InChIKeyDSISQGHZECZHLA-VWLOTQADSA-N
XLogP6.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
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CID 721516
ethyl (6S)-4-[(5,6-diphenyl-1,2,4-triazin-3-yl)oxymethyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98083447
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CID 26434079
ethyl (6S)-4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139700
ethyl (6R)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
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CID 93139897
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 124775253
ethyl (6S)-3-methyl-4-[[(3S)-3-methyl-4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 129422575
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl (6R)-4-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625326

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 98083746) is ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2c(Br)nc(-c3ccccc3)c2-c2ccccc2)N(C)C(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DSISQGHZECZHLA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27BrN4O3/c1-3-38-28(36)24-23(34(2)30(37)33-25(24)20-13-7-4-8-14-20)19-35-27(22-17-11-6-12-18-22)26(32-29(35)31)21-15-9-5-10-16-21/h4-18,25H,3,19H2,1-2H3,(H,33,37)/t25-/m0/s1.
What are the key properties of ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 571.48 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-4-[(2-bromo-4,5-diphenylimidazol-1-yl)methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98083746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).