methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C19H17BrN2O6 — CID 97022511

IUPACmethyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)N[C@H]1c1ccoc1C(=O)OC
InChIInChI=1S/C19H17BrN2O6/c1-10-14(17(23)26-2)15(13-7-8-28-16(13)18(24)27-3)21-19(25)22(10)12-6-4-5-11(20)9-12/h4-9,15H,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyYBACMPQMGTZINI-HNNXBMFYSA-N
MW449.26 g/mol
LogP3.55
Rot. Bonds4

About methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 97022511) has the molecular formula C19H17BrN2O6 and a molecular weight of 449.26 g/mol. Its IUPAC name is methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID97022511
Molecular FormulaC19H17BrN2O6
Molecular Weight449.26 g/mol
Exact Mass448.03
IUPAC Namemethyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)N[C@H]1c1ccoc1C(=O)OC
InChIInChI=1S/C19H17BrN2O6/c1-10-14(17(23)26-2)15(13-7-8-28-16(13)18(24)27-3)21-19(25)22(10)12-6-4-5-11(20)9-12/h4-9,15H,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyYBACMPQMGTZINI-HNNXBMFYSA-N
XLogP3.55
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 46839013
methyl 3-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17488582
(6S)-3-(3-bromophenyl)-N,N,4-trimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 97022509
methyl (6R)-3-(3-bromophenyl)-4-methyl-6-(1-methylpyrazol-4-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42032175
methyl 3-(3-bromophenyl)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 22108649
methyl (6S)-6-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25477031
methyl (6R)-3-(1,3-benzodioxol-5-yl)-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 27174436
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
methyl (6R)-6-(4-carbamoylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 143962496
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 97022511) is methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)N[C@H]1c1ccoc1C(=O)OC.
What is the InChIKey of methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YBACMPQMGTZINI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17BrN2O6/c1-10-14(17(23)26-2)15(13-7-8-28-16(13)18(24)27-3)21-19(25)22(10)12-6-4-5-11(20)9-12/h4-9,15H,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(3-bromophenyl)-6-(2-methoxycarbonylfuran-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 97022511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).