5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one

C21H20BrN3O2 — CID 173006381

IUPAC5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
SMILESCc1ccccc1[C@@H](CC(=NO)c1cnc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-14-5-3-4-6-18(14)19(15-7-9-17(22)10-8-15)11-20(24-27)16-12-23-21(26)25(2)13-16/h3-10,12-13,19,27H,11H2,1-2H3/t19-/m0/s1
InChIKeyILHKZUYKZCGJME-IBGZPJMESA-N
MW426.31 g/mol
LogP4.25
Rot. Bonds5

About 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one

5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one (PubChem CID 173006381) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
PubChem CID173006381
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one
SMILESCc1ccccc1[C@@H](CC(=NO)c1cnc(=O)n(C)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-14-5-3-4-6-18(14)19(15-7-9-17(22)10-8-15)11-20(24-27)16-12-23-21(26)25(2)13-16/h3-10,12-13,19,27H,11H2,1-2H3/t19-/m0/s1
InChIKeyILHKZUYKZCGJME-IBGZPJMESA-N
XLogP4.25
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
CID 87097902
N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
3-bromo-5-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-methylpyridin-2-one
CID 67015677
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
N-[3-(4-bromophenyl)-1-(2,5-dichlorophenyl)-3-(2-methylphenyl)propylidene]hydroxylamine
CID 76671396
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 58043529
(NE)-N-[(4R)-4-(4-bromophenyl)-4-(2-methylphenyl)-1-pyridin-2-ylbutan-2-ylidene]hydroxylamine
CID 58043626

Frequently Asked Questions

What is the IUPAC name of 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one?
The IUPAC name of 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one (CID 173006381) is 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one?
The canonical SMILES for 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one is Cc1ccccc1[C@@H](CC(=NO)c1cnc(=O)n(C)c1)c1ccc(Br)cc1.
What is the InChIKey of 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one?
The InChIKey is ILHKZUYKZCGJME-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-14-5-3-4-6-18(14)19(15-7-9-17(22)10-8-15)11-20(24-27)16-12-23-21(26)25(2)13-16/h3-10,12-13,19,27H,11H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one?
5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one has a molecular weight of 426.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-[(2S)-2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 173006381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).