3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline

C33H36Br3N7O4 — CID 160510934

IUPAC3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline
SMILESCOc1cccc(CC2CCN(c3ncc(Br)c(C)n3)C2=O)c1.COc1cccc(N)c1.Cc1nc(N2CCC(Br)C2=O)ncc1Br
InChIInChI=1S/C17H18BrN3O2.C9H9Br2N3O.C7H9NO/c1-11-15(18)10-19-17(20-11)21-7-6-13(16(21)22)8-12-4-3-5-14(9-12)23-2;1-5-7(11)4-12-9(13-5)14-3-2-6(10)8(14)15;1-9-7-4-2-3-6(8)5-7/h3-5,9-10,13H,6-8H2,1-2H3;4,6H,2-3H2,1H3;2-5H,8H2,1H3
InChIKeyQTAOILHDMMCIDQ-UHFFFAOYSA-N
MW834.41 g/mol
LogP6.48
Rot. Bonds6

About 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline

3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline (PubChem CID 160510934) has the molecular formula C33H36Br3N7O4 and a molecular weight of 834.41 g/mol. Its IUPAC name is 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline.

Molecular Properties

Compound Name3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline
PubChem CID160510934
Molecular FormulaC33H36Br3N7O4
Molecular Weight834.41 g/mol
Exact Mass831.04
IUPAC Name3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline
SMILESCOc1cccc(CC2CCN(c3ncc(Br)c(C)n3)C2=O)c1.COc1cccc(N)c1.Cc1nc(N2CCC(Br)C2=O)ncc1Br
InChIInChI=1S/C17H18BrN3O2.C9H9Br2N3O.C7H9NO/c1-11-15(18)10-19-17(20-11)21-7-6-13(16(21)22)8-12-4-3-5-14(9-12)23-2;1-5-7(11)4-12-9(13-5)14-3-2-6(10)8(14)15;1-9-7-4-2-3-6(8)5-7/h3-5,9-10,13H,6-8H2,1-2H3;4,6H,2-3H2,1H3;2-5H,8H2,1H3
InChIKeyQTAOILHDMMCIDQ-UHFFFAOYSA-N
XLogP6.48
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.41
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-aminopyrimidin-4-yl)-6-methyl-2-pyridinyl]-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 159937082
1-[3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158605330
1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158989043
4-(5-bromo-4-methoxypyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 166601593
5-bromo-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 171328758
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
(3S)-1-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 932254
1-[5-[(3-methoxyphenyl)methyl]pyrimidin-2-yl]piperidin-4-amine
CID 117224093
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328544
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
[2-[(3-methoxyphenyl)methyl]cyclobutyl]methanamine
CID 81011141

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline?
The IUPAC name of 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline (CID 160510934) is 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline.
What is the SMILES notation for 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline?
The canonical SMILES for 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline is COc1cccc(CC2CCN(c3ncc(Br)c(C)n3)C2=O)c1.COc1cccc(N)c1.Cc1nc(N2CCC(Br)C2=O)ncc1Br.
What is the InChIKey of 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline?
The InChIKey is QTAOILHDMMCIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2.C9H9Br2N3O.C7H9NO/c1-11-15(18)10-19-17(20-11)21-7-6-13(16(21)22)8-12-4-3-5-14(9-12)23-2;1-5-7(11)4-12-9(13-5)14-3-2-6(10)8(14)15;1-9-7-4-2-3-6(8)5-7/h3-5,9-10,13H,6-8H2,1-2H3;4,6H,2-3H2,1H3;2-5H,8H2,1H3.
What are the key properties of 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline?
3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline has a molecular weight of 834.41 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-bromo-4-methylpyrimidin-2-yl)pyrrolidin-2-one;1-(5-bromo-4-methylpyrimidin-2-yl)-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one;3-methoxyaniline is sourced from PubChem (CID 160510934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).